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

C13H12BrN3O4 — CID 107792188

IUPAC(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CC(O)C[C@H]2C(=O)O)c(Br)c1
InChIInChI=1S/C13H12BrN3O4/c14-9-3-7(5-15)1-2-10(9)16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4,6H2,(H,16,21)(H,19,20)/t8?,11-/m0/s1
InChIKeyJQGQLFVXOOPVMD-LYNSQETBSA-N
MW354.16 g/mol
LogP1.37
Rot. Bonds2

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

(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 107792188) has the molecular formula C13H12BrN3O4 and a molecular weight of 354.16 g/mol. Its IUPAC name is (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID107792188
Molecular FormulaC13H12BrN3O4
Molecular Weight354.16 g/mol
Exact Mass353.00
IUPAC Name(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(NC(=O)N2CC(O)C[C@H]2C(=O)O)c(Br)c1
InChIInChI=1S/C13H12BrN3O4/c14-9-3-7(5-15)1-2-10(9)16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4,6H2,(H,16,21)(H,19,20)/t8?,11-/m0/s1
InChIKeyJQGQLFVXOOPVMD-LYNSQETBSA-N
XLogP1.37
TPSA113.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.16
LogP ≤ 51.37
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-1-[(2-bromo-4-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61194614
(2S)-1-[(5-bromo-2-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107799794
1-[(2,5-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 61468472
(2S)-1-[(2-bromo-5-chloro-4-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 104724781
(2S)-1-[(2,6-dibromophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107601792
(2S)-1-(4-cyanobenzoyl)-4-hydroxypyrrolidine-2-carboxylic acid
CID 61152938
2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 107792195
(2S,4R)-1-[(4-fluoro-2-methylphenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 63843203
4-hydroxy-1-[(2,4,5-trichlorophenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61182258
(2S,4S)-1-[(5-chloro-2-fluorophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 64714455
(2S)-4-hydroxy-1-[(2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 61196296
(2S)-4-hydroxy-1-(phenylcarbamoyl)pyrrolidine-2-carboxylic acid
CID 61143269

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid (CID 107792188) is (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ccc(NC(=O)N2CC(O)C[C@H]2C(=O)O)c(Br)c1.
What is the InChIKey of (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is JQGQLFVXOOPVMD-LYNSQETBSA-N. The full InChI is InChI=1S/C13H12BrN3O4/c14-9-3-7(5-15)1-2-10(9)16-13(21)17-6-8(18)4-11(17)12(19)20/h1-3,8,11,18H,4,6H2,(H,16,21)(H,19,20)/t8?,11-/m0/s1.
What are the key properties of (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid?
(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 354.16 g/mol, XLogP of 1.37, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107792188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).