1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

C15H19ClN2O3 — CID 63720419

IUPAC1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CC(C)C(C(=O)O)C1)c1ccccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-9-7-18(8-12(9)14(19)20)15(21)17-10(2)11-5-3-4-6-13(11)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYJNKTWKOCBDSAO-UHFFFAOYSA-N
MW310.78 g/mol
LogP2.76
Rot. Bonds3

About 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid

1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 63720419) has the molecular formula C15H19ClN2O3 and a molecular weight of 310.78 g/mol. Its IUPAC name is 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID63720419
Molecular FormulaC15H19ClN2O3
Molecular Weight310.78 g/mol
Exact Mass310.11
IUPAC Name1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCC(NC(=O)N1CC(C)C(C(=O)O)C1)c1ccccc1Cl
InChIInChI=1S/C15H19ClN2O3/c1-9-7-18(8-12(9)14(19)20)15(21)17-10(2)11-5-3-4-6-13(11)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyYJNKTWKOCBDSAO-UHFFFAOYSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.78
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(3S,4S)-1-[[(1R)-1-(2-chlorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122011688
1-[[(1S)-1-(2-chlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122015572
N-[1-(2-chlorophenyl)ethyl]morpholine-4-carboxamide
CID 115575696
(3S,4S)-1-[[(1R)-1-(2-chloro-4-fluorophenyl)ethyl]carbamoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122015732
2-[1-(2-chlorophenyl)ethylamino]cyclobutane-1-carboxylic acid
CID 103245807
2-[[(1S)-1-(2-chlorophenyl)ethyl]amino]cyclobutane-1-carboxylic acid
CID 103260204
(2R)-1-[1-(2-chlorophenyl)ethylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 78922688
1-[[1-(2-chlorophenyl)-1-methoxypropan-2-yl]carbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122123510
1-[1-(2-bromophenyl)ethylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121905
(3S,4S)-1-[2-(2-chlorophenyl)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98536830
1-[1-(2-chloro-4-fluorophenyl)ethylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122002832
1-[[(1R)-1-(2,5-dichlorophenyl)ethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122010844

Frequently Asked Questions

What is the IUPAC name of 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid (CID 63720419) is 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is CC(NC(=O)N1CC(C)C(C(=O)O)C1)c1ccccc1Cl.
What is the InChIKey of 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YJNKTWKOCBDSAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19ClN2O3/c1-9-7-18(8-12(9)14(19)20)15(21)17-10(2)11-5-3-4-6-13(11)16/h3-6,9-10,12H,7-8H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid?
1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 310.78 g/mol, XLogP of 2.76, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(2-chlorophenyl)ethylcarbamoyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63720419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).