tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate

C15H26BrNO4 — CID 165493559

IUPACtert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CBr)(OC2CCOC2)CC1
InChIInChI=1S/C15H26BrNO4/c1-14(2,3)21-13(18)17-7-5-15(11-16,6-8-17)20-12-4-9-19-10-12/h12H,4-11H2,1-3H3
InChIKeyUZPBUSWCGWQONT-UHFFFAOYSA-N
MW364.28 g/mol
LogP2.96
Rot. Bonds3

About tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate

tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate (PubChem CID 165493559) has the molecular formula C15H26BrNO4 and a molecular weight of 364.28 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate
PubChem CID165493559
Molecular FormulaC15H26BrNO4
Molecular Weight364.28 g/mol
Exact Mass363.10
IUPAC Nametert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(CBr)(OC2CCOC2)CC1
InChIInChI=1S/C15H26BrNO4/c1-14(2,3)21-13(18)17-7-5-15(11-16,6-8-17)20-12-4-9-19-10-12/h12H,4-11H2,1-3H3
InChIKeyUZPBUSWCGWQONT-UHFFFAOYSA-N
XLogP2.96
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.28
LogP ≤ 52.96
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

tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 4-(bromomethyl)-4-(2-cyclobutylpropoxy)piperidine-1-carboxylate
CID 165493004
tert-butyl 4-[(oxolan-3-ylmethylamino)methyl]piperidine-1-carboxylate
CID 79698015
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360
tert-butyl 4-fluoro-4-(morpholin-4-ylmethyl)piperidine-1-carboxylate
CID 121290195
tert-butyl 2-(bromomethyl)-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 138987543
tert-butyl 4-(oxolan-3-ylmethylamino)piperidine-1-carboxylate
CID 60920457
tert-butyl 9-bromo-3-azaspiro[5.5]undecane-3-carboxylate
CID 156503670
tert-butyl 4-tert-butyl-4-methylpiperidine-1-carboxylate
CID 122487124
tert-butyl (3S)-3-bromo-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 41417340
tert-butyl 4-(cyclopropylsulfanylmethyl)-4-hydroxypiperidine-1-carboxylate
CID 177053161
tert-butyl 3-morpholin-4-yl-7-azaspiro[3.5]nonane-7-carboxylate
CID 176884220

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate (CID 165493559) is tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(CBr)(OC2CCOC2)CC1.
What is the InChIKey of tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate?
The InChIKey is UZPBUSWCGWQONT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H26BrNO4/c1-14(2,3)21-13(18)17-7-5-15(11-16,6-8-17)20-12-4-9-19-10-12/h12H,4-11H2,1-3H3.
What are the key properties of tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate?
tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate has a molecular weight of 364.28 g/mol, XLogP of 2.96, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(bromomethyl)-4-(oxolan-3-yloxy)piperidine-1-carboxylate is sourced from PubChem (CID 165493559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).