(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one

C14H17NO — CID 11171933

IUPAC(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](Cc2ccccc2)C[C@@H]2CCCN12
InChIInChI=1S/C14H17NO/c16-14-12(9-11-5-2-1-3-6-11)10-13-7-4-8-15(13)14/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1
InChIKeyKXCUJIDXVVXOJC-STQMWFEESA-N
MW215.30 g/mol
LogP2.24
Rot. Bonds2

About (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one

(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (PubChem CID 11171933) has the molecular formula C14H17NO and a molecular weight of 215.30 g/mol. Its IUPAC name is (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.

Molecular Properties

Compound Name(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
PubChem CID11171933
Molecular FormulaC14H17NO
Molecular Weight215.30 g/mol
Exact Mass215.13
IUPAC Name(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
SMILESO=C1[C@@H](Cc2ccccc2)C[C@@H]2CCCN12
InChIInChI=1S/C14H17NO/c16-14-12(9-11-5-2-1-3-6-11)10-13-7-4-8-15(13)14/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1
InChIKeyKXCUJIDXVVXOJC-STQMWFEESA-N
XLogP2.24
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.30
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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CID 129365070
1-cyclohexyl-3-[(4-phenylphenyl)methyl]pyrrolidin-2-one
CID 11695680
(8S)-2-phenylselanyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 134858960
2-(3-hydroxypropyl)-1,2,5,6,7,8-hexahydropyrrolizin-3-one
CID 86079546
(3S)-1-cyclohexyl-3-[(4-methylphenyl)methyl]pyrrolidin-2-one
CID 129383097
(3S,8aS)-3-benzyl-2-methyl-6,7,8,8a-tetrahydro-3H-pyrrolo[1,2-a]pyrazine-1,4-dione
CID 3082463
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
2-[(3R,8S,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 6608260
2-[(3R,5Z,8R,12S)-8-benzyl-2,9-dioxo-10-oxa-1-azabicyclo[10.3.0]pentadec-5-en-3-yl]-N-(2-phenylethyl)acetamide;molecular hydrogen
CID 143883986
(8aS)-7-[(3-fluorophenyl)methyl]-2,3,4,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-6-one;hydrochloride
CID 86680468
6-benzyl-3-phenyl-3,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c][1,3]oxazol-5-one
CID 500388

Frequently Asked Questions

What is the IUPAC name of (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The IUPAC name of (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one (CID 11171933) is (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one.
What is the SMILES notation for (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The canonical SMILES for (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is O=C1[C@@H](Cc2ccccc2)C[C@@H]2CCCN12.
What is the InChIKey of (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
The InChIKey is KXCUJIDXVVXOJC-STQMWFEESA-N. The full InChI is InChI=1S/C14H17NO/c16-14-12(9-11-5-2-1-3-6-11)10-13-7-4-8-15(13)14/h1-3,5-6,12-13H,4,7-10H2/t12-,13-/m0/s1.
What are the key properties of (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one?
(2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one has a molecular weight of 215.30 g/mol, XLogP of 2.24, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,8S)-2-benzyl-1,2,5,6,7,8-hexahydropyrrolizin-3-one is sourced from PubChem (CID 11171933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).