Q104938175

[object Object]
Name4-(acetyloxy)-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl acetate
WikidataQ104938175
Mol. formulaC17H19NO5
CAS registry number-
Mol. weight317.3371

Representations

Temporary LOTUS idLTS0204280
Name4-(acetyloxy)-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl acetate
Canonical SMILESCC(=O)OC1CN(C(=O)C=Cc2ccccc2)CC1OC(C)=O
2D SMILESCC(=O)OC1CN(C(=O)C=Cc2ccccc2)CC1OC(C)=O
IUPAC name4-(acetyloxy)-1-(3-phenylprop-2-enoyl)pyrrolidin-3-yl acetate
InChIInChI=1S/C17H19NO5/c1-12(19)22-15-10-18(11-16(15)23-13(2)20)17(21)9-8-14-6-4-3-5-7-14/h3-9,15-16H,10-11H2,1-2H3
InChIKeyBLUFKOASZPTGNZ-UHFFFAOYSA-N
Deep SMILEScould not be computed
Murcko Frameworkc1ccc(cc1)C=CCN2CCCC2

Organism taxonomy


DomainKingdomPhylumFamilyGenusSpeciesLink to taxonomyLink to Wikidata
 Eukaryota  Archaeplastida  Streptophyta  Piperaceae  Piper  Piper sarmentosum Wikidata logo
Ref:
Wikidata logo

Chemical ontology


PathwaySuperclassClass
AlkaloidsOrnithine alkaloids-

Molecular Properties

Total atom number42
Heavy atom number23
Bond count24
Number of carbons17
Minimal number of rings2
Maximal number of rings2

Molecular Descriptors

NP-likeness score 0.94
Alogp1.27
Alogp21.61
Apol 47.6991
Bpol 29.4569
EccentricConnectivityIndexDescriptor 451
FmfDescriptor 0.6087
Fsp3 0.3529
FragmentComplexityDescriptor 1343.06
PetitjeanNumber 0.5
LipinskiRuleOf5Failures 0
WienerPathNumber1325
Xlogp 1.767
ZagrebIndex 112
TopoPSA 72.91