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

C14H16BrFN2O4 — CID 175188618

IUPAC(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(Br)ccc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c1F
InChIInChI=1S/C14H16BrFN2O4/c1-8-11(15)3-2-10(12(8)16)13(20)18-5-4-17(14(21)22)6-9(18)7-19/h2-3,9,19H,4-7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyRUVWZDPPPQQIRW-SECBINFHSA-N
MW375.19 g/mol
LogP1.69
Rot. Bonds2

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

(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (PubChem CID 175188618) has the molecular formula C14H16BrFN2O4 and a molecular weight of 375.19 g/mol. Its IUPAC name is (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
PubChem CID175188618
Molecular FormulaC14H16BrFN2O4
Molecular Weight375.19 g/mol
Exact Mass374.03
IUPAC Name(3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
SMILESCc1c(Br)ccc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c1F
InChIInChI=1S/C14H16BrFN2O4/c1-8-11(15)3-2-10(12(8)16)13(20)18-5-4-17(14(21)22)6-9(18)7-19/h2-3,9,19H,4-7H2,1H3,(H,21,22)/t9-/m1/s1
InChIKeyRUVWZDPPPQQIRW-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

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Related Compounds

4-(4-bromo-2,3-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176323
(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
(4-bromo-2-fluoro-3-methylphenyl)-piperidin-1-ylmethanone
CID 171382979
(4-bromo-2-fluoro-3-methylphenyl)-(2-methylmorpholin-4-yl)methanone
CID 171382981
tert-butyl 4-(3-chloro-2-fluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylate
CID 69035917
(3R)-3-(hydroxymethyl)-4-(2,2,2-trifluoroacetyl)piperazine-1-carboxylic acid
CID 166746439
(2-bromo-5-fluorophenyl)-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421295
2-[(4-methylphenyl)methyl]-1,4,7,10-tetrazacyclododecane-1,4,7,10-tetracarboxylic acid
CID 177187775
(4-bromo-2-fluoro-3-methylphenyl)-(3-methyl-2,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl)methanone
CID 154848209
tert-butyl (2S)-4-(4-bromo-2,3-difluorobenzoyl)-2-methylpiperazine-1-carboxylate
CID 168511291
ethyl 2-(4-bromo-2-fluoro-3-methylphenyl)-2-oxoacetate
CID 117466629

Frequently Asked Questions

What is the IUPAC name of (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The IUPAC name of (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid (CID 175188618) is (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid.
What is the SMILES notation for (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The canonical SMILES for (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is Cc1c(Br)ccc(C(=O)N2CCN(C(=O)O)C[C@@H]2CO)c1F.
What is the InChIKey of (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
The InChIKey is RUVWZDPPPQQIRW-SECBINFHSA-N. The full InChI is InChI=1S/C14H16BrFN2O4/c1-8-11(15)3-2-10(12(8)16)13(20)18-5-4-17(14(21)22)6-9(18)7-19/h2-3,9,19H,4-7H2,1H3,(H,21,22)/t9-/m1/s1.
What are the key properties of (3R)-4-(4-bromo-2-fluoro-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid?
(3R)-4-(4-bromo-2-fluoro-3-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-3-methylbenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 175188618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).