1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

C12H11Cl2FN2O3 — CID 107576464

IUPAC1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H11Cl2FN2O3/c13-7-4-6(5-8(14)10(7)15)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)
InChIKeyKGERMWIVBITKNC-UHFFFAOYSA-N
MW321.14 g/mol
LogP3.21
Rot. Bonds2

About 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid

1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (PubChem CID 107576464) has the molecular formula C12H11Cl2FN2O3 and a molecular weight of 321.14 g/mol. Its IUPAC name is 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
PubChem CID107576464
Molecular FormulaC12H11Cl2FN2O3
Molecular Weight321.14 g/mol
Exact Mass320.01
IUPAC Name1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
SMILESO=C(O)C1CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1
InChIInChI=1S/C12H11Cl2FN2O3/c13-7-4-6(5-8(14)10(7)15)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19)
InChIKeyKGERMWIVBITKNC-UHFFFAOYSA-N
XLogP3.21
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.14
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 107576495
1-[(3,5-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61189559
(2S)-1-[(3,4-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61137254
1-[(3,5-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 61185284
(2R)-1-[(3,4-dichlorophenyl)carbamoyl]piperidine-2-carboxylic acid
CID 79034954
1-[(3,4-difluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61185440
(2S)-1-[(3,5-dimethylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 40639332
1-[(5-fluoro-3-pyridinyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 114254226
1-[(4-bromo-3-chlorophenyl)carbamoyl]azepane-2-carboxylic acid
CID 107614585
(2R)-1-[(4-bromo-2,6-dichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 78922849
(2R)-1-[(4-bromo-3-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 79006578
1-[(2,3,5-trifluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62812905

Frequently Asked Questions

What is the IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid (CID 107576464) is 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is O=C(O)C1CCCN1C(=O)Nc1cc(Cl)c(F)c(Cl)c1.
What is the InChIKey of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
The InChIKey is KGERMWIVBITKNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2FN2O3/c13-7-4-6(5-8(14)10(7)15)16-12(20)17-3-1-2-9(17)11(18)19/h4-5,9H,1-3H2,(H,16,20)(H,18,19).
What are the key properties of 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid?
1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid has a molecular weight of 321.14 g/mol, XLogP of 3.21, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,5-dichloro-4-fluorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107576464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).