1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid

C14H14ClN3O3 — CID 102781746

IUPAC1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-10-3-2-9(7-16)11(15)6-10/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyATINNIOJUQWSAW-UHFFFAOYSA-N
MW307.74 g/mol
LogP2.54
Rot. Bonds2

About 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid

1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102781746) has the molecular formula C14H14ClN3O3 and a molecular weight of 307.74 g/mol. Its IUPAC name is 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102781746
Molecular FormulaC14H14ClN3O3
Molecular Weight307.74 g/mol
Exact Mass307.07
IUPAC Name1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
SMILESCC1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)C1C(=O)O
InChIInChI=1S/C14H14ClN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-10-3-2-9(7-16)11(15)6-10/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20)
InChIKeyATINNIOJUQWSAW-UHFFFAOYSA-N
XLogP2.54
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.74
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-(3-chloro-4-cyanophenyl)-3-methylpiperidine-1-carboxamide
CID 47197271
1-[(2-cyano-4-fluorophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102782955
1-[(3-acetylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102776316
1-[(4-cyanophenyl)carbamoyl]-3-methylpiperidine-2-carboxylic acid
CID 107070005
1-[(3-bromophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781629
2-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 43402252
4-[(3-chloro-4-cyanophenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 63782603
3-methyl-1-[(3,4,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 102782533
N-(3-chloro-4-cyanophenyl)-3-ethylpiperidine-1-carboxamide
CID 47197599
1-[(4-ethoxyphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102781463
1-[(2-cyano-3-methylphenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107799927
(2S,3S)-1-[(3-chloro-4-cyano-2-methylphenyl)carbamoyl]-3-hydroxypyrrolidine-2-carboxylic acid
CID 59754294

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid (CID 102781746) is 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is CC1CCN(C(=O)Nc2ccc(C#N)c(Cl)c2)C1C(=O)O.
What is the InChIKey of 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is ATINNIOJUQWSAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN3O3/c1-8-4-5-18(12(8)13(19)20)14(21)17-10-3-2-9(7-16)11(15)6-10/h2-3,6,8,12H,4-5H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid?
1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 307.74 g/mol, XLogP of 2.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-cyanophenyl)carbamoyl]-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102781746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).