Q105232758

[object Object]
Name7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl 2-hydroxy-2,3-dimethylbutanoate
WikidataQ105232758
Mol. formulaC14H23NO4
CAS registry number-
Mol. weight269.3373

Representations

Temporary LOTUS idLTS0233257
Name7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1h-pyrrolizin-1-yl 2-hydroxy-2,3-dimethylbutanoate
Canonical SMILESCC(C)C(C)(O)C(=O)OC1CCN2CC=C(CO)C12
2D SMILESCC(C)C(C)(O)C(=O)OC1CCN2CC=C(CO)C12
IUPAC name7-(hydroxymethyl)-2,3,5,7a-tetrahydro-1H-pyrrolizin-1-yl 2-hydroxy-2,3-dimethylbutanoate
InChIInChI=1S/C14H23NO4/c1-9(2)14(3,18)13(17)19-11-5-7-15-6-4-10(8-16)12(11)15/h4,9,11-12,16,18H,5-8H2,1-3H3
InChIKeyRAOAKLAJPBMMLW-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko FrameworkC1=CC2N(C1)CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Asteraceae  Ageratum  Ageratum houstonianum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number42
Heavy atom number19
Bond count20
Number of carbons14
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 1.52
Alogp0.71
Alogp20.5
Apol 44.2842
Bpol 29.9978
EccentricConnectivityIndexDescriptor 279
FmfDescriptor 0.4211
Fsp3 0.7857
FragmentComplexityDescriptor 1507.05
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber691
Xlogp -0.16
ZagrebIndex 100
TopoPSA 70