3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

C14H18ClN3O3 — CID 107325039

IUPAC3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-9-2-3-10(6-11(9)15)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyPEKPCOVVLWRXSK-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.07
Rot. Bonds4

About 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid

3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (PubChem CID 107325039) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
PubChem CID107325039
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H18ClN3O3/c1-9-2-3-10(6-11(9)15)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21)
InChIKeyPEKPCOVVLWRXSK-UHFFFAOYSA-N
XLogP1.07
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-amino-1-[2-(5-fluoro-2-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324973
3-amino-1-[2-(2,4-dimethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324469
3-amino-1-[(3-chloro-4-methylphenyl)methyl]pyrrolidine-3-carboxylic acid
CID 107321061
3-amino-1-[2-(3-ethylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid
CID 107324880
2-(azepan-1-yl)-N-(3-chloro-4-methylphenyl)acetamide
CID 8895979
N-(3-chloro-4-methylphenyl)-2-[4-(4-hydroxyphenyl)piperazin-1-yl]acetamide
CID 8690802
N-(3-chloro-4-methylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923478
N-(3-chloro-4-methylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 8897194
N-(3-chloro-4-methylphenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65448449
1-amino-N-(3-chloro-4-methylphenyl)cyclopentane-1-carboxamide
CID 60867567
2-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 120772306
N-(3,4-dimethylphenyl)-2-(4-hydroxy-4-methylpiperidin-1-yl)acetamide
CID 80701697

Frequently Asked Questions

What is the IUPAC name of 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid (CID 107325039) is 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is Cc1ccc(NC(=O)CN2CCC(N)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
The InChIKey is PEKPCOVVLWRXSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-9-2-3-10(6-11(9)15)17-12(19)7-18-5-4-14(16,8-18)13(20)21/h2-3,6H,4-5,7-8,16H2,1H3,(H,17,19)(H,20,21).
What are the key properties of 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid?
3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid has a molecular weight of 311.77 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-[2-(3-chloro-4-methylanilino)-2-oxoethyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107325039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).