(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid

C12H14BrFN2O2 — CID 142800650

IUPAC(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN2O2/c1-8-7-15(12(17)18)2-3-16(8)11-5-9(13)4-10(14)6-11/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXHVKBIGTBLVYKI-QMMMGPOBSA-N
MW317.16 g/mol
LogP2.78
Rot. Bonds1

About (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid

(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid (PubChem CID 142800650) has the molecular formula C12H14BrFN2O2 and a molecular weight of 317.16 g/mol. Its IUPAC name is (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
PubChem CID142800650
Molecular FormulaC12H14BrFN2O2
Molecular Weight317.16 g/mol
Exact Mass316.02
IUPAC Name(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid
SMILESC[C@H]1CN(C(=O)O)CCN1c1cc(F)cc(Br)c1
InChIInChI=1S/C12H14BrFN2O2/c1-8-7-15(12(17)18)2-3-16(8)11-5-9(13)4-10(14)6-11/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t8-/m0/s1
InChIKeyXHVKBIGTBLVYKI-QMMMGPOBSA-N
XLogP2.78
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.16
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

4-(3-bromo-5-fluorophenyl)piperazine-1-carboxylic acid
CID 68776024
(3S)-4-(3,4-diaminophenyl)-3-methylpiperazine-1-carboxylic acid
CID 68681199
4-(4-methoxycarbonylphenyl)-3-methylpiperazine-1-carboxylic acid
CID 175133649
tert-butyl 4-(3-fluorophenyl)-3-methylpiperazine-1-carboxylate
CID 166723804
(3R)-4-(4-bromo-2,6-difluorobenzoyl)-3-(hydroxymethyl)piperazine-1-carboxylic acid
CID 175176301
(3S)-4-[4-(2-methoxyethoxy)phenyl]-3-methylpiperazine-1-carboxylic acid
CID 166759000
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-(2-methyl-1H-imidazol-5-yl)butane-1,4-dione
CID 121448799
3-(3-cyclopropylimidazol-4-yl)-1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]propan-1-one
CID 171432772
1-[(3S)-4-(3,5-difluorophenyl)-3-methylpiperazin-1-yl]-4-hydroxy-4-(1-methylimidazol-4-yl)butan-1-one
CID 134368759
tert-butyl 4-[3-fluoro-5-(1H-pyrazol-4-yl)phenyl]-3-methylpiperazine-1-carboxylate
CID 174993163
(3-bromo-5-fluorophenyl)-(3-methylpiperazin-1-yl)methanone;hydrochloride
CID 119576853
2-(4-fluorophenoxy)-1-(3-methyl-4-phenylpiperazin-1-yl)ethanone
CID 110707721

Frequently Asked Questions

What is the IUPAC name of (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid?
The IUPAC name of (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid (CID 142800650) is (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid.
What is the SMILES notation for (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid?
The canonical SMILES for (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid is C[C@H]1CN(C(=O)O)CCN1c1cc(F)cc(Br)c1.
What is the InChIKey of (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid?
The InChIKey is XHVKBIGTBLVYKI-QMMMGPOBSA-N. The full InChI is InChI=1S/C12H14BrFN2O2/c1-8-7-15(12(17)18)2-3-16(8)11-5-9(13)4-10(14)6-11/h4-6,8H,2-3,7H2,1H3,(H,17,18)/t8-/m0/s1.
What are the key properties of (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid?
(3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid has a molecular weight of 317.16 g/mol, XLogP of 2.78, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-(3-bromo-5-fluorophenyl)-3-methylpiperazine-1-carboxylic acid is sourced from PubChem (CID 142800650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).