tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate

C15H28BrNO4 — CID 114772360

IUPACtert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
SMILESCOCCCOC1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28BrNO4/c1-14(2,3)21-13(18)17-8-6-15(12-16,7-9-17)20-11-5-10-19-4/h5-12H2,1-4H3
InChIKeyBEXADRUPUKMQRO-UHFFFAOYSA-N
MW366.30 g/mol
LogP3.20
Rot. Bonds6

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

tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate (PubChem CID 114772360) has the molecular formula C15H28BrNO4 and a molecular weight of 366.30 g/mol. Its IUPAC name is tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
PubChem CID114772360
Molecular FormulaC15H28BrNO4
Molecular Weight366.30 g/mol
Exact Mass365.12
IUPAC Nametert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
SMILESCOCCCOC1(CBr)CCN(C(=O)OC(C)(C)C)CC1
InChIInChI=1S/C15H28BrNO4/c1-14(2,3)21-13(18)17-8-6-15(12-16,7-9-17)20-11-5-10-19-4/h5-12H2,1-4H3
InChIKeyBEXADRUPUKMQRO-UHFFFAOYSA-N
XLogP3.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.30
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(iodomethyl)-4-[2-(2-methoxyethoxy)ethoxy]piperidine-1-carboxylate
CID 104969779
tert-butyl 4-ethyl-4-(4-methoxy-4-oxobutoxy)piperidine-1-carboxylate
CID 106940667
tert-butyl 4-ethyl-4-(4,4,4-trifluorobutoxy)piperidine-1-carboxylate
CID 103916044
tert-butyl 4-ethyl-4-[2-[(2-methylpropan-2-yl)oxy]ethoxy]piperidine-1-carboxylate
CID 103939659
tert-butyl 4-(bromomethyl)-4-(2-cyclobutylpropoxy)piperidine-1-carboxylate
CID 165493004
tert-butyl 4-ethyl-4-(3,3,3-trifluoropropoxy)piperidine-1-carboxylate
CID 103916041
tert-butyl 4-but-3-ynoxy-4-ethylpiperidine-1-carboxylate
CID 83206243
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
CID 165494781
tert-butyl 3-(hydroxymethyl)-3-propoxypyrrolidine-1-carboxylate
CID 165494931

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate (CID 114772360) is tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate is COCCCOC1(CBr)CCN(C(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate?
The InChIKey is BEXADRUPUKMQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28BrNO4/c1-14(2,3)21-13(18)17-8-6-15(12-16,7-9-17)20-11-5-10-19-4/h5-12H2,1-4H3.
What are the key properties of tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate?
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate has a molecular weight of 366.30 g/mol, XLogP of 3.20, 6 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-(3-methoxypropoxy)piperidine-1-carboxylate is sourced from PubChem (CID 114772360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).