(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

C16H21NO2 — CID 134980565

IUPAC(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(Cc2ccccc2)CC2CC[C@@H](CO)N12
InChIInChI=1S/C16H21NO2/c18-11-15-7-6-14-9-13(10-16(19)17(14)15)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14?,15-/m0/s1
InChIKeyCEKIVNMPYZCWAI-NRXISQOPSA-N
MW259.35 g/mol
LogP1.99
Rot. Bonds3

About (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one

(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (PubChem CID 134980565) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.

Molecular Properties

Compound Name(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
PubChem CID134980565
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Name(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
SMILESO=C1CC(Cc2ccccc2)CC2CC[C@@H](CO)N12
InChIInChI=1S/C16H21NO2/c18-11-15-7-6-14-9-13(10-16(19)17(14)15)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14?,15-/m0/s1
InChIKeyCEKIVNMPYZCWAI-NRXISQOPSA-N
XLogP1.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 51.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(4R,5R)-5-((S)-1-Hydroxy-3-phenyl-propyl)-1-methyl-4-phenyl-pyrrolidin-2-one
CID 44397916
[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-cyclopropylmethanone
CID 118738657
1-[(7S,8R,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-2-cyclopentylethanone
CID 118738658
1-[(7R,8S,8aS)-7-(hydroxymethyl)-8-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]ethanone
CID 118738669
(2S,3aS,7aS)-1-[(2E)-3-phenylprop-2-enoyl]-octahydro-1H-indole-2-carboxylic acid
CID 99962791
1-[4-[2-Benzyl-2-(hydroxymethyl)pyrrolidine-1-carbonyl]piperidin-1-yl]ethanone
CID 86771541
(7R,8R,8aS)-7-(hydroxymethyl)-8-phenylselanyl-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one
CID 15870485
(5R,6S)-5,6-diethyl-1-[(1R)-2-hydroxy-1-phenylethyl]piperidin-2-one
CID 102254920
1-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]-2-phenylethanone
CID 11096114
N-(3-phenylpropionyl)-prolinol
CID 13632918
(4R,5R)-5-(hydroxymethyl)-1-methyl-4-phenylpyrrolidin-2-one
CID 13825981
(4S,5S)-5-(Hydroxymethyl)-1-methyl-4-phenyl-2-pyrrolidinone
CID 13825982

Frequently Asked Questions

What is the IUPAC name of (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The IUPAC name of (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one (CID 134980565) is (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one.
What is the SMILES notation for (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The canonical SMILES for (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is O=C1CC(Cc2ccccc2)CC2CC[C@@H](CO)N12.
What is the InChIKey of (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
The InChIKey is CEKIVNMPYZCWAI-NRXISQOPSA-N. The full InChI is InChI=1S/C16H21NO2/c18-11-15-7-6-14-9-13(10-16(19)17(14)15)8-12-4-2-1-3-5-12/h1-5,13-15,18H,6-11H2/t13?,14?,15-/m0/s1.
What are the key properties of (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one?
(3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one has a molecular weight of 259.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-benzyl-3-(hydroxymethyl)-2,3,6,7,8,8a-hexahydro-1H-indolizin-5-one is sourced from PubChem (CID 134980565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).