(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

C12H10BrF3N2O3 — CID 126643137

IUPAC(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H10BrF3N2O3/c13-9-6(15)1-2-7(10(9)16)17-11(19)8-3-5(14)4-18(8)12(20)21/h1-2,5,8H,3-4H2,(H,17,19)(H,20,21)/t5-,8+/m1/s1
InChIKeyKJCWKYVHNRQGPU-XRGYYRRGSA-N
MW367.12 g/mol
LogP2.76
Rot. Bonds2

About (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid

(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126643137) has the molecular formula C12H10BrF3N2O3 and a molecular weight of 367.12 g/mol. Its IUPAC name is (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126643137
Molecular FormulaC12H10BrF3N2O3
Molecular Weight367.12 g/mol
Exact Mass365.98
IUPAC Name(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1F)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H10BrF3N2O3/c13-9-6(15)1-2-7(10(9)16)17-11(19)8-3-5(14)4-18(8)12(20)21/h1-2,5,8H,3-4H2,(H,17,19)(H,20,21)/t5-,8+/m1/s1
InChIKeyKJCWKYVHNRQGPU-XRGYYRRGSA-N
XLogP2.76
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.12
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126643137) is (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(Nc1ccc(F)c(Br)c1F)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is KJCWKYVHNRQGPU-XRGYYRRGSA-N. The full InChI is InChI=1S/C12H10BrF3N2O3/c13-9-6(15)1-2-7(10(9)16)17-11(19)8-3-5(14)4-18(8)12(20)21/h1-2,5,8H,3-4H2,(H,17,19)(H,20,21)/t5-,8+/m1/s1.
What are the key properties of (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 367.12 g/mol, XLogP of 2.76, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126643137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).