tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate

C18H34BrNO3 — CID 165494781

IUPACtert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
SMILESCC(C)CCCCOC1(CBr)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34BrNO3/c1-15(2)9-6-7-12-22-18(13-19)10-8-11-20(14-18)16(21)23-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyPPDJAJIQJRFZFH-UHFFFAOYSA-N
MW392.38 g/mol
LogP4.99
Rot. Bonds7

About tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate

tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate (PubChem CID 165494781) has the molecular formula C18H34BrNO3 and a molecular weight of 392.38 g/mol. Its IUPAC name is tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
PubChem CID165494781
Molecular FormulaC18H34BrNO3
Molecular Weight392.38 g/mol
Exact Mass391.17
IUPAC Nametert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate
SMILESCC(C)CCCCOC1(CBr)CCCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C18H34BrNO3/c1-15(2)9-6-7-12-22-18(13-19)10-8-11-20(14-18)16(21)23-17(3,4)5/h15H,6-14H2,1-5H3
InChIKeyPPDJAJIQJRFZFH-UHFFFAOYSA-N
XLogP4.99
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.38
LogP ≤ 54.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 3-(bromomethyl)-3-(1,1,1-trifluoropropan-2-yloxy)piperidine-1-carboxylate
CID 104969729
tert-butyl 3-(iodomethyl)-3-(2-propan-2-yloxyethoxy)piperidine-1-carboxylate
CID 104969613
tert-butyl 3-(iodomethyl)-3-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773147
tert-butyl 4-methyl-4-(4-methylpentoxy)piperidine-1-carboxylate
CID 83206494
tert-butyl 3-(2-butoxyethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 104969629
tert-butyl 4-(bromomethyl)-4-(3-methoxypropoxy)piperidine-1-carboxylate
CID 114772360
tert-butyl 3-ethyl-3-(5-hydroxypentoxy)pyrrolidine-1-carboxylate
CID 106938792
tert-butyl 3-(1-cyclopropylethoxy)-3-(iodomethyl)piperidine-1-carboxylate
CID 165494512
tert-butyl 4-(bromomethyl)-4-(2-methoxyethoxy)piperidine-1-carboxylate
CID 114773138
tert-butyl 3-ethyl-3-(3-ethylsulfonylpropoxy)pyrrolidine-1-carboxylate
CID 103916177
tert-butyl 3-(iodomethyl)-3-(2-methoxy-2-methylpropoxy)piperidine-1-carboxylate
CID 165492993
tert-butyl 3-ethyl-3-hept-6-enoxypyrrolidine-1-carboxylate
CID 107007740

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate (CID 165494781) is tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate is CC(C)CCCCOC1(CBr)CCCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate?
The InChIKey is PPDJAJIQJRFZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34BrNO3/c1-15(2)9-6-7-12-22-18(13-19)10-8-11-20(14-18)16(21)23-17(3,4)5/h15H,6-14H2,1-5H3.
What are the key properties of tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate?
tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate has a molecular weight of 392.38 g/mol, XLogP of 4.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(bromomethyl)-3-(5-methylhexoxy)piperidine-1-carboxylate is sourced from PubChem (CID 165494781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).