(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

C12H12BrFN2O4 — CID 61194614

IUPAC(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O4/c13-8-3-6(14)1-2-9(8)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7?,10-/m0/s1
InChIKeyMMDZMRQYXXCLHU-MHPPCMCBSA-N
MW347.14 g/mol
LogP1.64
Rot. Bonds2

About (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid

(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 61194614) has the molecular formula C12H12BrFN2O4 and a molecular weight of 347.14 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID61194614
Molecular FormulaC12H12BrFN2O4
Molecular Weight347.14 g/mol
Exact Mass346.00
IUPAC Name(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESO=C(O)[C@@H]1CC(O)CN1C(=O)Nc1ccc(F)cc1Br
InChIInChI=1S/C12H12BrFN2O4/c13-8-3-6(14)1-2-9(8)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7?,10-/m0/s1
InChIKeyMMDZMRQYXXCLHU-MHPPCMCBSA-N
XLogP1.64
TPSA89.87 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.14
LogP ≤ 51.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

(2S,4R)-1-[(4-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843203
(2R,4R)-1-[(5-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 79000168
(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107792188
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104724781
(2S)-1-[(4-bromo-2,6-difluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 65499028
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S)-1-[(2,5-difluoro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 103586807
1-[(2-bromo-4-fluorophenyl)carbamoyl]-2-methylpiperidine-4-carboxylic acid
CID 106743945
(2R,4R)-1-[(3-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 78999655
(2S)-1-[(5-bromo-2-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107799794

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 61194614) is (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is O=C(O)[C@@H]1CC(O)CN1C(=O)Nc1ccc(F)cc1Br.
What is the InChIKey of (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is MMDZMRQYXXCLHU-MHPPCMCBSA-N. The full InChI is InChI=1S/C12H12BrFN2O4/c13-8-3-6(14)1-2-9(8)15-12(20)16-5-7(17)4-10(16)11(18)19/h1-3,7,10,17H,4-5H2,(H,15,20)(H,18,19)/t7?,10-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 347.14 g/mol, XLogP of 1.64, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 61194614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).