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

C12H11BrF2N2O3 — CID 126622890

IUPAC(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H11BrF2N2O3/c13-8-4-7(1-2-9(8)15)16-11(18)10-3-6(14)5-17(10)12(19)20/h1-2,4,6,10H,3,5H2,(H,16,18)(H,19,20)/t6-,10+/m1/s1
InChIKeyNQBZGPXFJLGFSQ-LDWIPMOCSA-N
MW349.13 g/mol
LogP2.62
Rot. Bonds2

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

(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (PubChem CID 126622890) has the molecular formula C12H11BrF2N2O3 and a molecular weight of 349.13 g/mol. Its IUPAC name is (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
PubChem CID126622890
Molecular FormulaC12H11BrF2N2O3
Molecular Weight349.13 g/mol
Exact Mass347.99
IUPAC Name(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
SMILESO=C(Nc1ccc(F)c(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O
InChIInChI=1S/C12H11BrF2N2O3/c13-8-4-7(1-2-9(8)15)16-11(18)10-3-6(14)5-17(10)12(19)20/h1-2,4,6,10H,3,5H2,(H,16,18)(H,19,20)/t6-,10+/m1/s1
InChIKeyNQBZGPXFJLGFSQ-LDWIPMOCSA-N
XLogP2.62
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.13
LogP ≤ 52.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

(2S,4R)-2-[(3-bromo-2,4-difluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid
CID 126643137
(2S,4R)-4-fluoro-2-[[3-(pentafluoro-λ6-sulfanyl)phenyl]carbamoyl]pyrrolidine-1-carboxylic acid
CID 135149143
N-(3-bromo-4-fluorophenyl)oxane-4-carboxamide
CID 115661522
(3R,5S)-N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,2,6-thiadiazinane-3-carboxamide
CID 156758364
(2S,4R)-2-(benzylcarbamoyl)-4-fluoropyrrolidine-1-carboxylic acid
CID 126615821
3-[(3-bromo-4-fluorophenyl)carbamoylamino]cyclopentane-1-carboxylic acid
CID 104780167
N-(3-bromo-4-fluorophenyl)-5-(4-fluorophenyl)-2-methyl-1,1-dioxo-1,2,6-thiadiazinane-3-carboxamide
CID 135317718
1-[(3-bromo-4-fluorophenyl)carbamoyl]-4-methylpyrrolidine-3-carboxylic acid
CID 104780124
N-(3-bromo-4-fluorophenyl)adamantane-1-carboxamide
CID 104779359
N-(3-bromo-4-fluorophenyl)-3-(trifluoromethyl)cyclohexane-1-carboxamide
CID 115661550
N-(3-bromo-4-fluorophenyl)piperidine-2-carboxamide
CID 115733745
(2S,4R)-1-[(2S)-2-acetamido-3,3-dimethylbutanoyl]-N-(4-bromophenyl)-4-fluoropyrrolidine-2-carboxamide
CID 167432402

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The IUPAC name of (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid (CID 126622890) is (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid.
What is the SMILES notation for (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The canonical SMILES for (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is O=C(Nc1ccc(F)c(Br)c1)[C@@H]1C[C@@H](F)CN1C(=O)O.
What is the InChIKey of (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
The InChIKey is NQBZGPXFJLGFSQ-LDWIPMOCSA-N. The full InChI is InChI=1S/C12H11BrF2N2O3/c13-8-4-7(1-2-9(8)15)16-11(18)10-3-6(14)5-17(10)12(19)20/h1-2,4,6,10H,3,5H2,(H,16,18)(H,19,20)/t6-,10+/m1/s1.
What are the key properties of (2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid?
(2S,4R)-2-[(3-bromo-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid has a molecular weight of 349.13 g/mol, XLogP of 2.62, 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-4-fluorophenyl)carbamoyl]-4-fluoropyrrolidine-1-carboxylic acid is sourced from PubChem (CID 126622890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).