1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate

C13H22BrNO4 — CID 155821555

IUPAC1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22BrNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3
InChIKeyQRCVXWHJJDFHKW-UHFFFAOYSA-N
MW336.23 g/mol
LogP2.57
Rot. Bonds2

About 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate

1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate (PubChem CID 155821555) has the molecular formula C13H22BrNO4 and a molecular weight of 336.23 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate
PubChem CID155821555
Molecular FormulaC13H22BrNO4
Molecular Weight336.23 g/mol
Exact Mass335.07
IUPAC Name1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate
SMILESCOC(=O)C1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C13H22BrNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3
InChIKeyQRCVXWHJJDFHKW-UHFFFAOYSA-N
XLogP2.57
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.23
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-N-Boc-4-Piperidinecarboxylic acid methyl ester
CID 392870
4-Bromo-1-[(tert-butoxy)carbonyl]piperidine-4-carboxylic acid
CID 25271414
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
1-tert-Butyl 4-ethyl 4-methylpiperidine-1,4-dicarboxylate
CID 16218276
1-[(Tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 22169097
Tert-butyl 4-(2-bromoacetyl)-4-methylpiperidine-1-carboxylate
CID 155715281
1-Tert-butyl 4-methyl 4-bromopiperidine-1,4-dicarboxylate
CID 118960487
1-Tert-butyl 4-methyl 4-fluoropiperidine-1,4-dicarboxylate
CID 67487447
Methyl 1-t-butoxycarbonyl-4-trifluoromethylpiperidine-4-carboxylate
CID 69553504
1-tert-butyl 4-Ethyl 3-fluoro-4-methylpiperidine-1,4-dicarboxylate
CID 129320030
1-Tert-butyl 4-ethyl 4-(fluoromethyl)piperidine-1,4-dicarboxylate
CID 135382752
1-O-tert-butyl 4-O-ethyl (3S)-3-fluoro-4-methylpiperidine-1,4-dicarboxylate
CID 142475933

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate (CID 155821555) is 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate is COC(=O)C1(CBr)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate?
The InChIKey is QRCVXWHJJDFHKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO4/c1-12(2,3)19-11(17)15-7-5-13(9-14,6-8-15)10(16)18-4/h5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate?
1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate has a molecular weight of 336.23 g/mol, XLogP of 2.57, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 4-O-methyl 4-(bromomethyl)piperidine-1,4-dicarboxylate is sourced from PubChem (CID 155821555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).