(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C16H17ClN2O4 — CID 124703341

IUPAC(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)C1
InChIInChI=1S/C16H17ClN2O4/c17-12-3-1-2-4-13(12)19-9-11(7-14(19)20)15(21)18-6-5-10(8-18)16(22)23/h1-4,10-11H,5-9H2,(H,22,23)/t10-,11-/m0/s1
InChIKeyXEVBHBOVTMAKJA-QWRGUYRKSA-N
MW336.78 g/mol
LogP1.63
Rot. Bonds3

About (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703341) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703341
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)C1
InChIInChI=1S/C16H17ClN2O4/c17-12-3-1-2-4-13(12)19-9-11(7-14(19)20)15(21)18-6-5-10(8-18)16(22)23/h1-4,10-11H,5-9H2,(H,22,23)/t10-,11-/m0/s1
InChIKeyXEVBHBOVTMAKJA-QWRGUYRKSA-N
XLogP1.63
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.78
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-(2-chlorophenyl)-4-[4-(piperidine-1-carbonyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 112767128
1-[(3R)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxamide
CID 32978569
1-(2-chlorophenyl)-4-(4-methylpiperazine-1-carbonyl)pyrrolidin-2-one
CID 84504102
1-[(3R)-1-(2-ethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 94830827
ethyl 1-[1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-3-carboxylate
CID 47005232
1-[1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-4-carboxylic acid
CID 119136682
1-(2-chlorophenyl)-4-[4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carbonyl]pyrrolidin-2-one
CID 43045456
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2-methoxyphenyl)pyrrolidin-2-one
CID 55345738
4-[4-(2-chlorophenyl)piperazine-1-carbonyl]-1-(2,3-dimethylphenyl)pyrrolidin-2-one
CID 46557552
(3R)-1-(2-chlorophenyl)pyrrolidine-3-carboxylic acid
CID 97013871
(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carboxamide
CID 42579807
4-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidine-1-carbonyl]-1-(2-chlorophenyl)pyrrolidin-2-one;hydrochloride
CID 120745916

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703341) is (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)[C@H]2CC(=O)N(c3ccccc3Cl)C2)C1.
What is the InChIKey of (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is XEVBHBOVTMAKJA-QWRGUYRKSA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-12-3-1-2-4-13(12)19-9-11(7-14(19)20)15(21)18-6-5-10(8-18)16(22)23/h1-4,10-11H,5-9H2,(H,22,23)/t10-,11-/m0/s1.
What are the key properties of (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 336.78 g/mol, XLogP of 1.63, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-[(3S)-1-(2-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).