(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid

C18H17NO3 — CID 125116655

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

About (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid

(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid (PubChem CID 125116655) has the molecular formula C18H17NO3 and a molecular weight of 295.34 g/mol. Its IUPAC name is (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid
PubChem CID125116655
Molecular FormulaC18H17NO3
Molecular Weight295.34 g/mol
Exact Mass295.12
IUPAC Name(3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(c2ccccc2)c2ccccc2)C1=O
InChIInChI=1S/C18H17NO3/c20-17-15(18(21)22)11-12-19(17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,22)/t15-/m0/s1
InChIKeyVVJKSRQOKSMTDT-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

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(3S)-1-benzhydryl-5-oxopyrrolidine-3-carboxylic acid
CID 735290
(3S)-1-benzhydryl-3-[(2-oxo-3,3-diphenylpropyl)amino]pyrrolidin-2-one
CID 11719836
(3S)-3-amino-1-[(3-hydroxyphenyl)-phenylmethyl]pyrrolidin-2-one
CID 59905959
1-(1-amino-1-oxobutan-2-yl)-2-oxopyrrolidine-3-carboxylic acid
CID 59400544
2-oxo-1-(2-phenylphenyl)pyrrolidine-3-carboxylic acid
CID 24688652
1-naphthalen-2-yl-2-oxopyrrolidine-3-carboxylic acid
CID 42853495
(3R)-2-oxo-1-(4-phenoxyphenyl)pyrrolidine-3-carboxylic acid
CID 42257007
(3S)-2-oxo-1-phenylmethoxycarbonylpyrrolidine-3-carboxylic acid
CID 172842635
2-benzhydryl-2-azaspiro[3.3]heptane-7-carboxylic acid
CID 123168994
1-benzhydryl-5-oxopyrrolidine-3-sulfonamide
CID 168718070
3-methyl-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 142649009
(3S)-3-(hydroxymethyl)-1-[(1R)-1-phenylethyl]pyrrolidin-2-one
CID 118420929

Frequently Asked Questions

What is the IUPAC name of (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid (CID 125116655) is (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(c2ccccc2)c2ccccc2)C1=O.
What is the InChIKey of (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid?
The InChIKey is VVJKSRQOKSMTDT-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H17NO3/c20-17-15(18(21)22)11-12-19(17)16(13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,15-16H,11-12H2,(H,21,22)/t15-/m0/s1.
What are the key properties of (3S)-1-benzhydryl-2-oxopyrrolidine-3-carboxylic acid?
(3S)-1-benzhydryl-2-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-2-oxopyrrolidine-3-carboxylic acid is sourced from PubChem (CID 125116655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).