(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid

C18H17NO3 — CID 735290

IUPAC(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H17NO3/c20-16-11-15(18(21)22)12-19(16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,21,22)/t15-/m0/s1
InChIKeyLXKWYTKIUHCPEF-HNNXBMFYSA-N
MW295.34 g/mol
LogP2.71
Rot. Bonds4

About (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid

(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid (PubChem CID 735290) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
PubChem CID735290
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1
InChIInChI=1S/C18H17NO3/c20-16-11-15(18(21)22)12-19(16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,21,22)/t15-/m0/s1
InChIKeyLXKWYTKIUHCPEF-HNNXBMFYSA-N
XLogP2.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-(2-carboxy-1-phenylethyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690290
(3S)-5-oxo-1-[(1S)-1-phenylprop-2-enyl]pyrrolidine-3-carboxylic acid
CID 142276070
(2R)-2-(4-carbamoyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168695895
1-benzhydryl-5-oxopyrrolidine-3-sulfonamide
CID 168718070
1-benzhydryl-5-oxopyrrolidine-3-sulfonyl fluoride
CID 168714742
(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid
CID 125116655
(4R)-4-(cyclobutanecarbonyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 21087447
(3S)-N-benzhydryl-5-oxo-1-propan-2-ylpyrrolidine-3-carboxamide
CID 9400697
1-[1-(4-hydroxyphenyl)ethyl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690179
4-[[(3S)-5-oxo-1-[(1R)-1-phenylethyl]pyrrolidine-3-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 124690839
(2R)-2-(4-methoxycarbonyl-2-oxopyrrolidin-1-yl)-2-phenylacetic acid
CID 168692814
1-(2,2-dimethyl-1-phenylpropyl)-5-oxopyrrolidine-3-carboxamide
CID 168695593

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid (CID 735290) is (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CC(=O)N(C(c2ccccc2)c2ccccc2)C1.
What is the InChIKey of (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid?
The InChIKey is LXKWYTKIUHCPEF-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-16-11-15(18(21)22)12-19(16)17(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15,17H,11-12H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid?
(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid has a molecular weight of 295.34 g/mol, XLogP of 2.71, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 735290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).