(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

C16H17ClN2O4 — CID 124703381

IUPAC(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C16H17ClN2O4/c17-11-1-3-12(4-2-11)19-8-6-13(15(19)21)14(20)18-7-5-10(9-18)16(22)23/h1-4,10,13H,5-9H2,(H,22,23)/t10-,13+/m0/s1
InChIKeyAXQXONKETBFVEQ-GXFFZTMASA-N
MW336.78 g/mol
LogP1.63
Rot. Bonds3

About (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid

(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 124703381) has the molecular formula C16H17ClN2O4 and a molecular weight of 336.78 g/mol. Its IUPAC name is (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID124703381
Molecular FormulaC16H17ClN2O4
Molecular Weight336.78 g/mol
Exact Mass336.09
IUPAC Name(3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@H]1CCN(C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)C1
InChIInChI=1S/C16H17ClN2O4/c17-11-1-3-12(4-2-11)19-8-6-13(15(19)21)14(20)18-7-5-10(9-18)16(22)23/h1-4,10,13H,5-9H2,(H,22,23)/t10-,13+/m0/s1
InChIKeyAXQXONKETBFVEQ-GXFFZTMASA-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

Computed Properties (RDKit)

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

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Related Compounds

1-[1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354042
1-[1-(4-fluorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119353711
1-[[1-(4-chlorophenyl)-2-oxopyrrolidin-3-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122003176
1-[2-oxo-1-(4-propan-2-ylphenyl)pyrrolidine-3-carbonyl]piperidine-3-carboxylic acid
CID 119167948
1-(4-chlorophenyl)-3-(3-piperazin-1-ylpyrrolidine-1-carbonyl)pyrrolidin-2-one
CID 120994644
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
1-(4-chlorophenyl)-3-[4-(2-methylpropoxy)piperidine-1-carbonyl]pyrrolidin-2-one
CID 86829976
(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125150923
1-(4-chlorophenyl)-6-oxopiperidine-3-carboxylic acid
CID 10422408
1-(4-chlorophenyl)-3-(2-pyridin-4-ylazepane-1-carbonyl)pyrrolidin-2-one
CID 86829334
(3S)-1-(4-chlorophenyl)-N-cyclooctyl-2-oxopyrrolidine-3-carboxamide
CID 94079940
1-(4-chlorophenyl)-N,N-diethyl-2-oxopyrrolidine-3-carboxamide
CID 20964248

Frequently Asked Questions

What is the IUPAC name of (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid (CID 124703381) is (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is O=C(O)[C@H]1CCN(C(=O)[C@H]2CCN(c3ccc(Cl)cc3)C2=O)C1.
What is the InChIKey of (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is AXQXONKETBFVEQ-GXFFZTMASA-N. The full InChI is InChI=1S/C16H17ClN2O4/c17-11-1-3-12(4-2-11)19-8-6-13(15(19)21)14(20)18-7-5-10(9-18)16(22)23/h1-4,10,13H,5-9H2,(H,22,23)/t10-,13+/m0/s1.
What are the key properties of (3S)-1-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid?
(3S)-1-[(3R)-1-(4-chlorophenyl)-2-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-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124703381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).