1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

C12H11BrN2O3 — CID 107275319

IUPAC1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(N2CC(O)CC2C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O3/c13-10-3-8(2-1-7(10)5-14)15-6-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6H2,(H,17,18)
InChIKeySMIHXGPBMRTXPP-UHFFFAOYSA-N
MW311.14 g/mol
LogP1.34
Rot. Bonds2

About 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid

1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (PubChem CID 107275319) has the molecular formula C12H11BrN2O3 and a molecular weight of 311.14 g/mol. Its IUPAC name is 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
PubChem CID107275319
Molecular FormulaC12H11BrN2O3
Molecular Weight311.14 g/mol
Exact Mass310.00
IUPAC Name1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid
SMILESN#Cc1ccc(N2CC(O)CC2C(=O)O)cc1Br
InChIInChI=1S/C12H11BrN2O3/c13-10-3-8(2-1-7(10)5-14)15-6-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6H2,(H,17,18)
InChIKeySMIHXGPBMRTXPP-UHFFFAOYSA-N
XLogP1.34
TPSA84.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.14
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid (CID 107275319) is 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is N#Cc1ccc(N2CC(O)CC2C(=O)O)cc1Br.
What is the InChIKey of 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
The InChIKey is SMIHXGPBMRTXPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11BrN2O3/c13-10-3-8(2-1-7(10)5-14)15-6-9(16)4-11(15)12(17)18/h1-3,9,11,16H,4,6H2,(H,17,18).
What are the key properties of 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid?
1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid has a molecular weight of 311.14 g/mol, XLogP of 1.34, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-bromo-4-cyanophenyl)-4-hydroxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 107275319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).