(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

C14H16BrFN2O4 — CID 175179694

IUPAC(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c(F)cc1Br
InChIInChI=1S/C14H16BrFN2O4/c1-8-4-10(12(16)5-11(8)15)13(20)18-3-2-17(14(21)22)6-9(18)7-19/h4-5,9,19H,2-3,6-7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyXWKSQPZSOPQBCQ-SECBINFHSA-N
MW375.19 g/mol
LogP1.69
Rot. Bonds2

About (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175179694) has the molecular formula C14H16BrFN2O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175179694
Molecular FormulaC14H16BrFN2O4
Molecular Weight375.19 g/mol
Exact Mass374.03
IUPAC Name(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1cc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c(F)cc1Br
InChIInChI=1S/C14H16BrFN2O4/c1-8-4-10(12(16)5-11(8)15)13(20)18-3-2-17(14(21)22)6-9(18)7-19/h4-5,9,19H,2-3,6-7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyXWKSQPZSOPQBCQ-SECBINFHSA-N
XLogP1.69
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.19
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175188618
(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176301
4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176323
(5-bromo-2-fluoro-4-methylphenyl)-piperidin-1-ylmethanone
CID 146171182
(4-bromo-2-fluoro-5-methylphenyl)-(2-methylpiperidin-1-yl)methanone
CID 167312115
(4-bromo-2-fluoro-5-methylphenyl)-(4-propan-2-ylpiperazin-1-yl)methanone
CID 167312108
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
(2-fluoro-5-methylphenyl)-[2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 55083267
5-bromo-2-fluoro-N,N,4-trimethylbenzamide
CID 146171178
[2-(aminomethyl)piperidin-1-yl]-(2,4-difluoro-5-methylphenyl)methanone
CID 112701238
1-(4-bromo-2-fluoro-5-methylphenyl)-2-chloroethanone
CID 131292332
2-amino-1-(5-bromo-2-fluoro-4-methylphenyl)ethanone
CID 84705512

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175179694) is (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is Cc1cc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c(F)cc1Br.
What is the InChIKey of (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is XWKSQPZSOPQBCQ-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrFN2O4/c1-8-4-10(12(16)5-11(8)15)13(20)18-3-2-17(14(21)22)6-9(18)7-19/h4-5,9,19H,2-3,6-7H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 375.19 g/mol, XLogP of 1.69, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175179694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).