1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

C14H17ClN2O4 — CID 103293154

IUPAC1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-21-12-4-2-3-11(15)10(12)7-16-14(20)17-6-5-9(8-17)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUWJUMUXRHKGLCC-UHFFFAOYSA-N
MW312.75 g/mol
LogP1.96
Rot. Bonds4

About 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid

1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (PubChem CID 103293154) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
PubChem CID103293154
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Name1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
SMILESCOc1cccc(Cl)c1CNC(=O)N1CCC(C(=O)O)C1
InChIInChI=1S/C14H17ClN2O4/c1-21-12-4-2-3-11(15)10(12)7-16-14(20)17-6-5-9(8-17)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19)
InChIKeyUWJUMUXRHKGLCC-UHFFFAOYSA-N
XLogP1.96
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-(2-chloro-6-methoxyphenyl)acetyl]piperidine-3-carboxylic acid
CID 120684308
5-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]oxolane-2-carboxylic acid
CID 103291819
1-[(5-chloro-6-methoxy-3-pyridinyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122016251
methyl N-[(2-chloro-6-methoxyphenyl)methyl]carbamate
CID 103292136
1-[(3-chloro-2-methoxyphenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 122077688
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 103293265
(E)-N-[(2-chloro-6-methoxyphenyl)methyl]but-2-enamide
CID 103292106
N-[(2-chloro-6-methoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)methanamine
CID 115634960
1-[(2-methoxyphenyl)methylcarbamoyl]-5-methylpiperidine-3-carboxylic acid
CID 122121860
1-[(4-ethylphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 106900468
1-[[2-(4-methylphenoxy)phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001134
1-[(4-chloro-2-ethoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122007640

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid (CID 103293154) is 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is COc1cccc(Cl)c1CNC(=O)N1CCC(C(=O)O)C1.
What is the InChIKey of 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UWJUMUXRHKGLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-21-12-4-2-3-11(15)10(12)7-16-14(20)17-6-5-9(8-17)13(18)19/h2-4,9H,5-8H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid?
1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid has a molecular weight of 312.75 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-6-methoxyphenyl)methylcarbamoyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 103293154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).