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

C17H23ClN2O3 — CID 122002590

IUPAC1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccc(Cl)cc1)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-3-14(10-12-4-6-13(18)7-5-12)19-16(23)20-9-8-17(2,11-20)15(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZPQQYGCATXVDPR-UHFFFAOYSA-N
MW338.84 g/mol
LogP3.17
Rot. Bonds5

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

1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122002590) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.84 g/mol. Its IUPAC name is 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122002590
Molecular FormulaC17H23ClN2O3
Molecular Weight338.84 g/mol
Exact Mass338.14
IUPAC Name1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCCC(Cc1ccc(Cl)cc1)NC(=O)N1CCC(C)(C(=O)O)C1
InChIInChI=1S/C17H23ClN2O3/c1-3-14(10-12-4-6-13(18)7-5-12)19-16(23)20-9-8-17(2,11-20)15(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,19,23)(H,21,22)
InChIKeyZPQQYGCATXVDPR-UHFFFAOYSA-N
XLogP3.17
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.84
LogP ≤ 53.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-methyl-1-(1,1,1-trifluoropentan-3-ylcarbamoyl)pyrrolidine-3-carboxylic acid
CID 122009998
1-[(4-ethylphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 106900484
3-methyl-1-[[2-(4-methylphenyl)-1-pyridin-2-ylethyl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 122002520
1-[(4-carboxyphenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122019901
1-[(4-chloro-2-fluorophenyl)methylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122010820
1-[1-(4-chlorophenyl)cyclopropanecarbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63146609
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[1-(3,5-difluoro-4-pyridinyl)ethylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122014156
1-(2-benzamido-3-phenylpropanoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 119256449
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202

Frequently Asked Questions

What is the IUPAC name of 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122002590) is 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CCC(Cc1ccc(Cl)cc1)NC(=O)N1CCC(C)(C(=O)O)C1.
What is the InChIKey of 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is ZPQQYGCATXVDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-3-14(10-12-4-6-13(18)7-5-12)19-16(23)20-9-8-17(2,11-20)15(21)22/h4-7,14H,3,8-11H2,1-2H3,(H,19,23)(H,21,22).
What are the key properties of 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 338.84 g/mol, XLogP of 3.17, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(4-chlorophenyl)butan-2-ylcarbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122002590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).