tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate

C13H24BrNO2 — CID 114314705

IUPACtert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
SMILESCC1CCCC(CBr)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24BrNO2/c1-10-6-5-7-13(8-10,9-14)15-11(16)17-12(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeySUXKSYIHVRHHKK-UHFFFAOYSA-N
MW306.24 g/mol
LogP3.85
Rot. Bonds2

About tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate

tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate (PubChem CID 114314705) has the molecular formula C13H24BrNO2 and a molecular weight of 306.24 g/mol. Its IUPAC name is tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
PubChem CID114314705
Molecular FormulaC13H24BrNO2
Molecular Weight306.24 g/mol
Exact Mass305.10
IUPAC Nametert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate
SMILESCC1CCCC(CBr)(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C13H24BrNO2/c1-10-6-5-7-13(8-10,9-14)15-11(16)17-12(2,3)4/h10H,5-9H2,1-4H3,(H,15,16)
InChIKeySUXKSYIHVRHHKK-UHFFFAOYSA-N
XLogP3.85
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.24
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

methyl N-[1-(aminomethyl)-3-methylcyclohexyl]carbamate
CID 63766942
N-[1-(bromomethyl)-3-methylcyclohexyl]-1-methylcyclohexane-1-carboxamide
CID 106829038
tert-butyl N-[1-[[(4-methylcycloheptyl)amino]methyl]cyclobutyl]carbamate
CID 107243295
N-[1-(bromomethyl)-3-methylcyclohexyl]-3-phenoxypropanamide
CID 114314596
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methylsulfonylpropanamide
CID 104522425
N-[1-(bromomethyl)-3-methylcyclohexyl]oxolane-2-carboxamide
CID 114314670
N-[1-(bromomethyl)-3-methylcyclohexyl]-2,3-dihydro-1H-indene-2-carboxamide
CID 106894273
N-[1-(bromomethyl)-3-methylcyclohexyl]-2-methyloxolane-3-carboxamide
CID 114314618
tert-butyl [1-[(2-methylpropan-2-yl)oxycarbonylamino]cyclobutyl]methyl carbonate
CID 25220860
tert-butyl N-(1,2-dimethylcyclopentyl)carbamate
CID 118317015
tert-butyl N-[1-(2-methylpropyl)cyclobutyl]carbamate
CID 59743771
2-bromo-N-[1-(hydroxymethyl)-3-methylcyclohexyl]-2-methylpropanamide
CID 114328607

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate (CID 114314705) is tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate is CC1CCCC(CBr)(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate?
The InChIKey is SUXKSYIHVRHHKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24BrNO2/c1-10-6-5-7-13(8-10,9-14)15-11(16)17-12(2,3)4/h10H,5-9H2,1-4H3,(H,15,16).
What are the key properties of tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate?
tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate has a molecular weight of 306.24 g/mol, XLogP of 3.85, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(bromomethyl)-3-methylcyclohexyl]carbamate is sourced from PubChem (CID 114314705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).