Q104375217

[object Object]
Name[(1s,7r)-7-hydroxy-hexahydro-1h-pyrrolizin-1-yl]methyl (2e)-2-methylbut-2-enoate
WikidataQ104375217
Mol. formulaC13H21NO3
CAS registry number-
Mol. weight239.3112

Representations

Temporary LOTUS idLTS0011308
Name[(1s,7r)-7-hydroxy-hexahydro-1h-pyrrolizin-1-yl]methyl (2e)-2-methylbut-2-enoate
Canonical SMILESC/C=C(\C)C(=O)OC[C@H]1CCN2CC[C@@H](O)C12
2D SMILESCC=C(C)C(=O)OCC1CCN2CCC(O)C12
IUPAC name[(1S,7R)-7-hydroxy-hexahydro-1H-pyrrolizin-1-yl]methyl (2E)-2-methylbut-2-enoate
InChIInChI=1S/C13H21NO3/c1-3-9(2)13(16)17-8-10-4-6-14-7-5-11(15)12(10)14/h3,10-12,15H,4-8H2,1-2H3/b9-3+/t10-,11-,12?/m1/s1
InChIKeyFOWFFDPFIJUTGG-JUUAVEPRSA-N
Deep SMILEScould not be computed
Murcko FrameworkN12CCCC1CCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Convolvulaceae  Ipomoea  Ipomoea hederifolia Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloidsPyrrolizidine alkaloids

Molecular Properties

Total atom number38
Heavy atom number17
Bond count18
Number of carbons13
Minimal number of rings2
Maximal number of rings3

Molecular Descriptors

NP-likeness score 0.98
Alogp1.2
Alogp21.45
Apol 40.3887
Bpol 27.8113
EccentricConnectivityIndexDescriptor 261
FmfDescriptor 0.4706
Fsp3 0.7692
FragmentComplexityDescriptor 1249.04
PetitjeanNumber 0.4444
LipinskiRuleOf5Failures 0
WienerPathNumber551
Xlogp 0.984
ZagrebIndex 86
TopoPSA 49.77