(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

C13H13BrF2N2O4 — CID 175176301

IUPAC(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2c(F)cc(Br)cc2F)[C@@H](CO)C1
InChIInChI=1S/C13H13BrF2N2O4/c14-7-3-9(15)11(10(16)4-7)12(20)18-2-1-17(13(21)22)5-8(18)6-19/h3-4,8,19H,1-2,5-6H2,(H,21,22)/t8-/m1/s1
InChIKeyYYRFIUSVUZBIER-MRVPVSSYSA-N
MW379.16 g/mol
LogP1.52
Rot. Bonds2

About (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid

(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175176301) has the molecular formula C13H13BrF2N2O4 and a molecular weight of 379.16 g/mol. Its IUPAC name is (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175176301
Molecular FormulaC13H13BrF2N2O4
Molecular Weight379.16 g/mol
Exact Mass378.00
IUPAC Name(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESO=C(O)N1CCN(C(=O)c2c(F)cc(Br)cc2F)[C@@H](CO)C1
InChIInChI=1S/C13H13BrF2N2O4/c14-7-3-9(15)11(10(16)4-7)12(20)18-2-1-17(13(21)22)5-8(18)6-19/h3-4,8,19H,1-2,5-6H2,(H,21,22)/t8-/m1/s1
InChIKeyYYRFIUSVUZBIER-MRVPVSSYSA-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

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Related Compounds

(3R)-4-(4-bromo-2-fluoro-5-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175179694
4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176323
(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175188618
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
CID 142800650
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)pyrrolidin-1-yl]methanone
CID 114801576
(3aS,6aR)-2-(4-bromo-2,6-difluorobenzoyl)-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
CID 120682957
(4-bromo-2,6-difluorophenyl)-(2-methylmorpholin-4-yl)methanone
CID 71683349
4-[(4-chlorophenyl)methyl]-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 66697151
(4-bromo-2,6-difluorophenyl)-[3-(2-bromoethyl)piperidin-1-yl]methanone
CID 80668874
(4-bromo-2,6-difluorophenyl)-[(3R)-3-(methylamino)piperidin-1-yl]methanone
CID 124517167
(2-bromo-6-fluorophenyl)-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]methanone
CID 104939562

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175176301) is (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is O=C(O)N1CCN(C(=O)c2c(F)cc(Br)cc2F)[C@@H](CO)C1.
What is the InChIKey of (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is YYRFIUSVUZBIER-MRVPVSSYSA-N. The full InChI is InChI=1S/C13H13BrF2N2O4/c14-7-3-9(15)11(10(16)4-7)12(20)18-2-1-17(13(21)22)5-8(18)6-19/h3-4,8,19H,1-2,5-6H2,(H,21,22)/t8-/m1/s1.
What are the key properties of (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3R)-4-(4-bromo-2,6-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 (3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175176301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).