2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid

C14H14BrN3O3 — CID 107792195

IUPAC2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c15-11-6-9(8-16)3-4-12(11)17-14(21)18-5-1-2-10(18)7-13(19)20/h3-4,6,10H,1-2,5,7H2,(H,17,21)(H,19,20)
InChIKeyOUZLVRCENCNYRT-UHFFFAOYSA-N
MW352.19 g/mol
LogP2.79
Rot. Bonds3

About 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid

2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid (PubChem CID 107792195) has the molecular formula C14H14BrN3O3 and a molecular weight of 352.19 g/mol. Its IUPAC name is 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid.

Molecular Properties

Compound Name2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
PubChem CID107792195
Molecular FormulaC14H14BrN3O3
Molecular Weight352.19 g/mol
Exact Mass351.02
IUPAC Name2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
SMILESN#Cc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1
InChIInChI=1S/C14H14BrN3O3/c15-11-6-9(8-16)3-4-12(11)17-14(21)18-5-1-2-10(18)7-13(19)20/h3-4,6,10H,1-2,5,7H2,(H,17,21)(H,19,20)
InChIKeyOUZLVRCENCNYRT-UHFFFAOYSA-N
XLogP2.79
TPSA93.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.19
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-[1-[(2,4-dibromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61476008
2-[1-[(2-bromo-4-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61372529
2-[1-[(3-bromophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 61369992
(2S)-1-[(2-bromo-4-cyanophenyl)carbamoyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 107792188
2-[1-[(4-methoxy-2-methylphenyl)carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62871728
2-[1-[[4-(cyanomethyl)phenyl]carbamoyl]pyrrolidin-2-yl]acetic acid
CID 62302370
2-[1-[(4-fluoro-2-iodophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 79760864
2-[1-[(2,5-difluorophenyl)carbamoyl]piperidin-2-yl]acetic acid
CID 61182627
(2S)-1-[(5-cyano-2-methylphenyl)carbamoyl]pyrrolidine-2-carboxylic acid
CID 62105065
2-[1-[3-(4-cyanophenyl)prop-2-enoyl]pyrrolidin-2-yl]acetic acid
CID 61371083
3-bromo-4-[(1-methylpyrrolidin-2-yl)methylamino]benzonitrile
CID 106024719
N-(2-bromo-4-cyanophenyl)-2-(oxolan-2-yl)acetamide
CID 113234651

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The IUPAC name of 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid (CID 107792195) is 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid.
What is the SMILES notation for 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The canonical SMILES for 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid is N#Cc1ccc(NC(=O)N2CCCC2CC(=O)O)c(Br)c1.
What is the InChIKey of 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
The InChIKey is OUZLVRCENCNYRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14BrN3O3/c15-11-6-9(8-16)3-4-12(11)17-14(21)18-5-1-2-10(18)7-13(19)20/h3-4,6,10H,1-2,5,7H2,(H,17,21)(H,19,20).
What are the key properties of 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid?
2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid has a molecular weight of 352.19 g/mol, XLogP of 2.79, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-bromo-4-cyanophenyl)carbamoyl]pyrrolidin-2-yl]acetic acid is sourced from PubChem (CID 107792195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).