1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

C13H14ClFN2O3 — CID 107530206

IUPAC1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYOTYAUTWRIASGW-UHFFFAOYSA-N
MW300.72 g/mol
LogP2.81
Rot. Bonds2

About 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid

1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 107530206) has the molecular formula C13H14ClFN2O3 and a molecular weight of 300.72 g/mol. Its IUPAC name is 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
PubChem CID107530206
Molecular FormulaC13H14ClFN2O3
Molecular Weight300.72 g/mol
Exact Mass300.07
IUPAC Name1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
SMILESCC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1
InChIInChI=1S/C13H14ClFN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19)
InChIKeyYOTYAUTWRIASGW-UHFFFAOYSA-N
XLogP2.81
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.72
LogP ≤ 52.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-ethylpyrrolidine-3-carboxylic acid
CID 107530107
1-[(4-fluoro-2-iodophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 79767001
1-[[5-fluoro-2-(2-methoxyethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122079006
1-[(2-bromo-3,5-difluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122091025
1-[(2,4-difluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63137889
1-[[5-fluoro-2-(2,2,2-trifluoroethoxy)phenyl]carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122075342
1-[(2-bromo-5-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81280174
1-[(2-bromo-4-chlorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 81281422
3-methyl-1-[(2,4,6-trichlorophenyl)carbamoyl]pyrrolidine-3-carboxylic acid
CID 63145650
1-[(4-chloro-2-fluorophenyl)carbamoyl]-3-methylpiperidine-3-carboxylic acid
CID 63136853
1-[(3,5-dichloro-4-methoxyphenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 122078627
N-(5-fluoro-2-methylphenyl)-3,3-dimethylpyrrolidine-1-carboxamide
CID 69203446

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid (CID 107530206) is 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is CC1(C(=O)O)CCN(C(=O)Nc2cc(F)ccc2Cl)C1.
What is the InChIKey of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YOTYAUTWRIASGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClFN2O3/c1-13(11(18)19)4-5-17(7-13)12(20)16-10-6-8(15)2-3-9(10)14/h2-3,6H,4-5,7H2,1H3,(H,16,20)(H,18,19).
What are the key properties of 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid?
1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 300.72 g/mol, XLogP of 2.81, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloro-5-fluorophenyl)carbamoyl]-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 107530206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).