tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate

C13H22BrNO3 — CID 104701400

IUPACtert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1C(=O)CBr
InChIInChI=1S/C13H22BrNO3/c1-13(2,3)18-12(17)15-10-7-5-4-6-9(10)11(16)8-14/h9-10H,4-8H2,1-3H3,(H,15,17)
InChIKeyFJULNLPERBGEPX-UHFFFAOYSA-N
MW320.23 g/mol
LogP3.03
Rot. Bonds3

About tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate

tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate (PubChem CID 104701400) has the molecular formula C13H22BrNO3 and a molecular weight of 320.23 g/mol. Its IUPAC name is tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
PubChem CID104701400
Molecular FormulaC13H22BrNO3
Molecular Weight320.23 g/mol
Exact Mass319.08
IUPAC Nametert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate
SMILESCC(C)(C)OC(=O)NC1CCCCC1C(=O)CBr
InChIInChI=1S/C13H22BrNO3/c1-13(2,3)18-12(17)15-10-7-5-4-6-9(10)11(16)8-14/h9-10H,4-8H2,1-3H3,(H,15,17)
InChIKeyFJULNLPERBGEPX-UHFFFAOYSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.23
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701650
tert-butyl N-[2-(2-chloroacetyl)cyclopentyl]carbamate
CID 104701394
(2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylic acid
CID 67452283
cis-(1R,2S)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cycloheptane-1-carboxylic acid
CID 17039480
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclohexane-1-carboxylate
CID 20614154
ethyl N-[2-(2-bromoacetyl)cycloheptyl]carbamate
CID 104701654
N-[2-(2-bromoacetyl)cyclohexyl]acetamide
CID 104701398
trans-methyl (1R,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 11287994
cis-ethyl (1S,2R)-2-[(2-methylpropan-2-yl)oxycarbonylamino]cyclopentane-1-carboxylate
CID 53393786
tert-butyl N-[(1R,2S)-2-(propan-2-ylcarbamoyl)cycloheptyl]carbamate
CID 95975128
tert-butyl N-[(1S,2S)-2-hydroxycyclohexyl]carbamate
CID 10013520
tert-butyl N-[(2S)-2-(methylamino)cyclohexyl]carbamate
CID 163904666

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The IUPAC name of tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate (CID 104701400) is tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The canonical SMILES for tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate is CC(C)(C)OC(=O)NC1CCCCC1C(=O)CBr.
What is the InChIKey of tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
The InChIKey is FJULNLPERBGEPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22BrNO3/c1-13(2,3)18-12(17)15-10-7-5-4-6-9(10)11(16)8-14/h9-10H,4-8H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate?
tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate has a molecular weight of 320.23 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(2-bromoacetyl)cyclohexyl]carbamate is sourced from PubChem (CID 104701400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).