4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

C13H13BrF2N2O4 — CID 175176323

IUPAC4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccc(Br)c(F)c2F)C(CO)C1
InChIInChI=1S/C13H13BrF2N2O4/c14-9-2-1-8(10(15)11(9)16)12(20)18-4-3-17(13(21)22)5-7(18)6-19/h1-2,7,19H,3-6H2,(H,21,22)
InChIKeyOJUGAKCBEMDUQX-UHFFFAOYSA-N
MW379.16 g/mol
LogP1.52
Rot. Bonds2

About 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175176323) has the molecular formula C13H13BrF2N2O4 and a molecular weight of 379.16 g/mol. Its IUPAC name is 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175176323
Molecular FormulaC13H13BrF2N2O4
Molecular Weight379.16 g/mol
Exact Mass378.00
IUPAC Name4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2ccc(Br)c(F)c2F)C(CO)C1
InChIInChI=1S/C13H13BrF2N2O4/c14-9-2-1-8(10(15)11(9)16)12(20)18-4-3-17(13(21)22)5-7(18)6-19/h1-2,7,19H,3-6H2,(H,21,22)
InChIKeyOJUGAKCBEMDUQX-UHFFFAOYSA-N
XLogP1.52
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.16
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175188618
(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175179694
(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176301
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
(2,5-dibromophenyl)-[(2S)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104916302
(2R)-2-[[4-(hydroxymethyl)phenyl]methyl]piperazine-1,4-dicarboxylic acid
CID 68665483
2-[4-(3-bromo-2-fluorobenzoyl)thiomorpholin-3-yl]acetic acid
CID 107949323
[(2S,4S)-2-(hydroxymethyl)-4-methoxypyrrolidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 128985419
[2-(bromomethyl)piperidin-1-yl]-(2,3,4-trifluorophenyl)methanone
CID 80659371

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175176323) is 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2ccc(Br)c(F)c2F)C(CO)C1.
What is the InChIKey of 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is OJUGAKCBEMDUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O4/c14-9-2-1-8(10(15)11(9)16)12(20)18-4-3-17(13(21)22)5-7(18)6-19/h1-2,7,19H,3-6H2,(H,21,22).
What are the key properties of 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid has a molecular weight of 379.16 g/mol, XLogP of 1.52, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175176323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).