1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H16ClFN2O3 — CID 83065147

IUPAC1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)7-4-8-18(14)13(21)17-10-6-3-5-9(15)11(10)16/h3,5-6H,2,4,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyMHPNIGHOVGWVDN-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.34
Rot. Bonds3

About 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83065147) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83065147
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Nc1cccc(Cl)c1F
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)7-4-8-18(14)13(21)17-10-6-3-5-9(15)11(10)16/h3,5-6H,2,4,7-8H2,1H3,(H,17,21)(H,19,20)
InChIKeyMHPNIGHOVGWVDN-UHFFFAOYSA-N
XLogP3.34
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.74
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83062858
2-ethyl-1-[(2-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83058197
1-[(2-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060928
1-[(3,4-difluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060415
1-[(3-chloro-2-fluorophenyl)methyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 114489125
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
2-ethyl-1-(2-fluoro-3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 83075485
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
1-(3,4-dichlorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83076119
2-ethyl-1-[(2-methyl-1,2,4-triazol-3-yl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83070331

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83065147) is 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)Nc1cccc(Cl)c1F.
What is the InChIKey of 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is MHPNIGHOVGWVDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)7-4-8-18(14)13(21)17-10-6-3-5-9(15)11(10)16/h3,5-6H,2,4,7-8H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid has a molecular weight of 314.74 g/mol, XLogP of 3.34, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83065147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).