1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C14H16Cl2N2O4 — CID 122078627

IUPAC1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-14(12(19)20)3-4-18(7-14)13(21)17-8-5-9(15)11(22-2)10(16)6-8/h5-6H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPJBGDODBBYJBMZ-UHFFFAOYSA-N
MW347.20 g/mol
LogP3.33
Rot. Bonds3

About 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 122078627) has the molecular formula C14H16Cl2N2O4 and a molecular weight of 347.20 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID122078627
Molecular FormulaC14H16Cl2N2O4
Molecular Weight347.20 g/mol
Exact Mass346.05
IUPAC Name1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl
InChIInChI=1S/C14H16Cl2N2O4/c1-14(12(19)20)3-4-18(7-14)13(21)17-8-5-9(15)11(22-2)10(16)6-8/h5-6H,3-4,7H2,1-2H3,(H,17,21)(H,19,20)
InChIKeyPJBGDODBBYJBMZ-UHFFFAOYSA-N
XLogP3.33
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.20
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[3,5-dichloro-4-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122088694
1-[(3,5-difluoro-4-methoxycarbonylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122092916
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[(3-fluoro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 63149656
1-[(2-methoxy-4-pyridinyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122093310
1-[[3,4-bis(methoxycarbonyl)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085936
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 107530206
1-[(3-ethoxy-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122076607
1-[(4-methoxy-2,5-dimethylphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091702
1-[(3-chloro-2-propan-2-yloxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122085016
1-[(4-chloro-3-fluorophenyl)carbamoyl]-4-methylpiperidine-4-carboxylic acid
CID 63124130
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 122078627) is 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is COc1c(Cl)cc(NC(=O)N2CCC(C)(C(=O)O)C2)cc1Cl.
What is the InChIKey of 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is PJBGDODBBYJBMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N2O4/c1-14(12(19)20)3-4-18(7-14)13(21)17-8-5-9(15)11(22-2)10(16)6-8/h5-6H,3-4,7H2,1-2H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 347.20 g/mol, XLogP of 3.33, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 122078627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).