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

C16H16Cl2N2O4 — CID 99701726

IUPAC(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C16H16Cl2N2O4/c17-9-6-10(18)8-11(7-9)19-5-3-12(14(19)21)15(22)20-4-1-2-13(20)16(23)24/h6-8,12-13H,1-5H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyNEMJUNTZXNTOTF-OLZOCXBDSA-N
MW371.22 g/mol
LogP2.42
Rot. Bonds3

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

(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (PubChem CID 99701726) has the molecular formula C16H16Cl2N2O4 and a molecular weight of 371.22 g/mol. Its IUPAC name is (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
PubChem CID99701726
Molecular FormulaC16H16Cl2N2O4
Molecular Weight371.22 g/mol
Exact Mass370.05
IUPAC Name(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O
InChIInChI=1S/C16H16Cl2N2O4/c17-9-6-10(18)8-11(7-9)19-5-3-12(14(19)21)15(22)20-4-1-2-13(20)16(23)24/h6-8,12-13H,1-5H2,(H,23,24)/t12-,13+/m1/s1
InChIKeyNEMJUNTZXNTOTF-OLZOCXBDSA-N
XLogP2.42
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.22
LogP ≤ 52.42
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

(2S)-1-[(3R)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 99701725
(2R)-1-[1-(3-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372061
(2R)-1-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119372035
1-[1-(2-bromophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid
CID 119355870
(3S)-4-[(3R)-1-(4-chlorophenyl)-2-oxopyrrolidine-3-carbonyl]morpholine-3-carboxylic acid
CID 125150923
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,5-dimethylphenyl)pyrrolidin-2-one;hydrochloride
CID 119633147
3-[2-(aminomethyl)pyrrolidine-1-carbonyl]-1-(3,4-dichlorophenyl)pyrrolidin-2-one;hydrochloride
CID 119631172
3-[[1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]-methylamino]propanoic acid
CID 136516200
1-(3-chlorophenyl)-2-oxopyrrolidine-3-carboxylic acid
CID 4122939
1-(4-chlorophenyl)-3-[3-(hydroxymethyl)piperidine-1-carbonyl]pyrrolidin-2-one
CID 110903002
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
1-[1-(4-chlorophenyl)-5-oxopyrrolidine-3-carbonyl]piperidine-2-carboxylic acid
CID 119137739

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid (CID 99701726) is (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CCCN1C(=O)[C@@H]1CCN(c2cc(Cl)cc(Cl)c2)C1=O.
What is the InChIKey of (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
The InChIKey is NEMJUNTZXNTOTF-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H16Cl2N2O4/c17-9-6-10(18)8-11(7-9)19-5-3-12(14(19)21)15(22)20-4-1-2-13(20)16(23)24/h6-8,12-13H,1-5H2,(H,23,24)/t12-,13+/m1/s1.
What are the key properties of (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid?
(2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid has a molecular weight of 371.22 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(3S)-1-(3,5-dichlorophenyl)-2-oxopyrrolidine-3-carbonyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 99701726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).