3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid

C20H21ClN2O4 — CID 68633022

IUPAC3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)C2CN(C(=O)O)CC2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O4/c1-27-16-4-2-3-13(9-16)10-22-19(24)18-12-23(20(25)26)11-17(18)14-5-7-15(21)8-6-14/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyFDHQSGHQUKWQSY-UHFFFAOYSA-N
MW388.85 g/mol
LogP3.36
Rot. Bonds5

About 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid

3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid (PubChem CID 68633022) has the molecular formula C20H21ClN2O4 and a molecular weight of 388.85 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
PubChem CID68633022
Molecular FormulaC20H21ClN2O4
Molecular Weight388.85 g/mol
Exact Mass388.12
IUPAC Name3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid
SMILESCOc1cccc(CNC(=O)C2CN(C(=O)O)CC2c2ccc(Cl)cc2)c1
InChIInChI=1S/C20H21ClN2O4/c1-27-16-4-2-3-13(9-16)10-22-19(24)18-12-23(20(25)26)11-17(18)14-5-7-15(21)8-6-14/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26)
InChIKeyFDHQSGHQUKWQSY-UHFFFAOYSA-N
XLogP3.36
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.85
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The IUPAC name of 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid (CID 68633022) is 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The canonical SMILES for 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid is COc1cccc(CNC(=O)C2CN(C(=O)O)CC2c2ccc(Cl)cc2)c1.
What is the InChIKey of 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
The InChIKey is FDHQSGHQUKWQSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4/c1-27-16-4-2-3-13(9-16)10-22-19(24)18-12-23(20(25)26)11-17(18)14-5-7-15(21)8-6-14/h2-9,17-18H,10-12H2,1H3,(H,22,24)(H,25,26).
What are the key properties of 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid?
3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid has a molecular weight of 388.85 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-4-[(3-methoxyphenyl)methylcarbamoyl]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 68633022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).