tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate

C12H22BrNO2 — CID 104701959

IUPACtert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(Br)C1
InChIInChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyXIJTYIJLRTZOEB-UHFFFAOYSA-N
MW292.22 g/mol
LogP3.46
Rot. Bonds2

About tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate

tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate (PubChem CID 104701959) has the molecular formula C12H22BrNO2 and a molecular weight of 292.22 g/mol. Its IUPAC name is tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
PubChem CID104701959
Molecular FormulaC12H22BrNO2
Molecular Weight292.22 g/mol
Exact Mass291.08
IUPAC Nametert-butyl N-[(3-bromocyclohexyl)methyl]carbamate
SMILESCC(C)(C)OC(=O)NCC1CCCC(Br)C1
InChIInChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h9-10H,4-8H2,1-3H3,(H,14,15)
InChIKeyXIJTYIJLRTZOEB-UHFFFAOYSA-N
XLogP3.46
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.22
LogP ≤ 53.46
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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate?
The IUPAC name of tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate (CID 104701959) is tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate.
What is the SMILES notation for tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate?
The canonical SMILES for tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate is CC(C)(C)OC(=O)NCC1CCCC(Br)C1.
What is the InChIKey of tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate?
The InChIKey is XIJTYIJLRTZOEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22BrNO2/c1-12(2,3)16-11(15)14-8-9-5-4-6-10(13)7-9/h9-10H,4-8H2,1-3H3,(H,14,15).
What are the key properties of tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate?
tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate has a molecular weight of 292.22 g/mol, XLogP of 3.46, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3-bromocyclohexyl)methyl]carbamate is sourced from PubChem (CID 104701959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).