methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate

C12H20BrNO3 — CID 115534218

IUPACmethyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C12H20BrNO3/c1-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17-3/h8-10H,4-7H2,1-3H3
InChIKeyJRQJHDQFFZOJKQ-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.82
Rot. Bonds3

About methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate

methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate (PubChem CID 115534218) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
PubChem CID115534218
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC Namemethyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)C(Br)C(C)C)C1
InChIInChI=1S/C12H20BrNO3/c1-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17-3/h8-10H,4-7H2,1-3H3
InChIKeyJRQJHDQFFZOJKQ-UHFFFAOYSA-N
XLogP1.82
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate 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

methyl (3S)-1-[(2R)-2-aminopropanoyl]piperidine-3-carboxylate
CID 124508484
methyl (3S)-1-[3,3,3-trifluoro-2-(trifluoromethyl)propanoyl]piperidine-3-carboxylate
CID 103310501
methyl (3S)-1-(2-propylpentanoyl)piperidine-3-carboxylate
CID 113329988
methyl 1-(azepane-1-carbonyl)piperidine-3-carboxylate
CID 113330700
2-bromo-1-(3-methoxypyrrolidin-1-yl)-3-methylbutan-1-one
CID 103531419
methyl 1-carbamoylpiperidine-3-carboxylate
CID 66776661
methyl 1-(2-hydroxy-2-methylpropanoyl)piperidine-3-carboxylate
CID 103430283
methyl 4-(2-bromo-3-methylbutanoyl)morpholine-2-carboxylate
CID 115534240
methyl (3S)-1-(4-methylpentanoyl)piperidine-3-carboxylate
CID 78919532
methyl 1-[2-(propylsulfonylamino)propanoyl]piperidine-3-carboxylate
CID 78919646
methyl (3S)-1-(2,2-dimethylpropanoyl)piperidine-3-carboxylate
CID 78919329
3-(3-methoxycarbonylpiperidin-1-yl)-3-oxopropanoic acid
CID 115538673

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate (CID 115534218) is methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)C(Br)C(C)C)C1.
What is the InChIKey of methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate?
The InChIKey is JRQJHDQFFZOJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c1-8(2)10(13)11(15)14-6-4-5-9(7-14)12(16)17-3/h8-10H,4-7H2,1-3H3.
What are the key properties of methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate?
methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate has a molecular weight of 306.20 g/mol, XLogP of 1.82, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-bromo-3-methylbutanoyl)piperidine-3-carboxylate is sourced from PubChem (CID 115534218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).