1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

C14H17ClN2O3 — CID 63720544

IUPAC1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC(=O)Nc2cccc(Cl)c2)CC1C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-9-6-17(7-12(9)14(19)20)8-13(18)16-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyZXNRECLWHYSFCT-UHFFFAOYSA-N
MW296.75 g/mol
LogP1.93
Rot. Bonds4

About 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid

1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720544) has the molecular formula C14H17ClN2O3 and a molecular weight of 296.75 g/mol. Its IUPAC name is 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720544
Molecular FormulaC14H17ClN2O3
Molecular Weight296.75 g/mol
Exact Mass296.09
IUPAC Name1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC1CN(CC(=O)Nc2cccc(Cl)c2)CC1C(=O)O
InChIInChI=1S/C14H17ClN2O3/c1-9-6-17(7-12(9)14(19)20)8-13(18)16-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,18)(H,19,20)
InChIKeyZXNRECLWHYSFCT-UHFFFAOYSA-N
XLogP1.93
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.75
LogP ≤ 51.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chlorophenyl)-2-[(3S)-3-methylpiperazin-1-yl]acetamide
CID 104976986
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide
CID 65449046
N-(3-chlorophenyl)-2-(3-methylpiperazin-1-yl)acetamide;hydrochloride
CID 119924663
(3S,4S)-1-[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid
CID 122120951
N-(3-chlorophenyl)-2-pyrrolidin-1-ylacetamide;hydrochloride
CID 2917131
N-(3-chlorophenyl)-2-[3-(methylamino)piperidin-1-yl]acetamide
CID 62545829
2-[(3S)-3-aminopyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 119933944
2-[1-[2-(3-chloroanilino)-2-oxoethyl]piperidin-4-yl]acetic acid
CID 79611325
4-methyl-1-[2-oxo-2-(pyrimidin-2-ylamino)ethyl]pyrrolidine-3-carboxylic acid
CID 63720370
2-[3-(aminomethyl)pyrrolidin-1-yl]-N-(3-chlorophenyl)acetamide;hydrochloride
CID 119918098
N-(3-chlorophenyl)-2-[4-(ethylaminomethyl)piperidin-1-yl]acetamide
CID 63848226
2-(3-amino-4-methylpyrrolidin-1-yl)-N-phenylacetamide
CID 103576964

Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720544) is 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is CC1CN(CC(=O)Nc2cccc(Cl)c2)CC1C(=O)O.
What is the InChIKey of 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZXNRECLWHYSFCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O3/c1-9-6-17(7-12(9)14(19)20)8-13(18)16-11-4-2-3-10(15)5-11/h2-5,9,12H,6-8H2,1H3,(H,16,18)(H,19,20).
What are the key properties of 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 296.75 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-chloroanilino)-2-oxoethyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).