1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

C14H16ClFN2O3 — CID 83062858

IUPAC1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)6-3-7-18(14)13(21)17-11-8-9(15)4-5-10(11)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,21)(H,19,20)
InChIKeyJVHIKCYWNJGJPH-UHFFFAOYSA-N
MW314.74 g/mol
LogP3.34
Rot. Bonds3

About 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid

1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (PubChem CID 83062858) has the molecular formula C14H16ClFN2O3 and a molecular weight of 314.74 g/mol. Its IUPAC name is 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
PubChem CID83062858
Molecular FormulaC14H16ClFN2O3
Molecular Weight314.74 g/mol
Exact Mass314.08
IUPAC Name1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
SMILESCCC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)ccc1F
InChIInChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)6-3-7-18(14)13(21)17-11-8-9(15)4-5-10(11)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,21)(H,19,20)
InChIKeyJVHIKCYWNJGJPH-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-[(3,4-difluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060415
1-[(3-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83065147
2-ethyl-1-[(2-methoxyphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 83058197
1-[(3-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83064334
1-(2-chloro-4,5-difluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 83059029
2-ethyl-1-[(4-fluorophenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83061006
1-[(2-chlorophenyl)methylcarbamoyl]-2-ethylpyrrolidine-2-carboxylic acid
CID 83060928
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
1-(4-amino-2-fluorobenzoyl)-2-ethylpyrrolidine-2-carboxylic acid
CID 107794821
2-ethyl-1-[(4-methylphenyl)methylcarbamoyl]pyrrolidine-2-carboxylic acid
CID 83064829
(2R)-2-ethylpyrrolidine-1,2-dicarboxylic acid
CID 91369752

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid (CID 83062858) is 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is CCC1(C(=O)O)CCCN1C(=O)Nc1cc(Cl)ccc1F.
What is the InChIKey of 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
The InChIKey is JVHIKCYWNJGJPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClFN2O3/c1-2-14(12(19)20)6-3-7-18(14)13(21)17-11-8-9(15)4-5-10(11)16/h4-5,8H,2-3,6-7H2,1H3,(H,17,21)(H,19,20).
What are the key properties of 1-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid?
1-[(5-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-[(5-chloro-2-fluorophenyl)carbamoyl]-2-ethylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 83062858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).