tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate

C17H31BrN2O3 — CID 91537220

IUPACtert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)C(C)(C)Br)C1CCCCC1
InChIInChI=1S/C17H31BrN2O3/c1-16(2,3)23-15(22)19-11-12-20(14(21)17(4,5)18)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,19,22)
InChIKeyNUMZFIQJPAGZKW-UHFFFAOYSA-N
MW391.35 g/mol
LogP3.85
Rot. Bonds5

About tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate

tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate (PubChem CID 91537220) has the molecular formula C17H31BrN2O3 and a molecular weight of 391.35 g/mol. Its IUPAC name is tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate
PubChem CID91537220
Molecular FormulaC17H31BrN2O3
Molecular Weight391.35 g/mol
Exact Mass390.15
IUPAC Nametert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate
SMILESCC(C)(C)OC(=O)NCCN(C(=O)C(C)(C)Br)C1CCCCC1
InChIInChI=1S/C17H31BrN2O3/c1-16(2,3)23-15(22)19-11-12-20(14(21)17(4,5)18)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,19,22)
InChIKeyNUMZFIQJPAGZKW-UHFFFAOYSA-N
XLogP3.85
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.35
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[2-[acetyl(cycloheptyl)amino]ethyl]carbamate
CID 113056745
tert-butyl N-[2-[acetyl(cyclopropyl)amino]ethyl]carbamate
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tert-butyl N-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-N-piperidin-4-ylcarbamate
CID 90457113
tert-butyl N-[2-(cyclododecylamino)ethyl]carbamate
CID 107241352
2-[4-[(2-methylpropan-2-yl)oxycarbonyl-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]amino]cyclohexyl]acetic acid
CID 90205224
N-[2-[acetyl(cycloheptyl)amino]ethyl]-2,2-dimethylpropanamide
CID 113056688
tert-butyl N-(cyclobutylmethyl)carbamate
CID 23087339
tert-butyl N-[[4-[cyclohexyl(ethyl)carbamoyl]phenyl]methyl]carbamate
CID 24632584
tert-butyl N-(3-cyclobutyl-3-oxopropyl)carbamate
CID 66787499
tert-butyl N-[(2-bromocyclopentyl)methyl]carbamate
CID 114313805
tert-butyl N-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl-(2-piperidin-1-ylethyl)amino]ethyl]carbamate
CID 151865533
tert-butyl N-cycloheptyl-N-[2-(pentan-3-ylamino)ethyl]carbamate
CID 107251904

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate?
The IUPAC name of tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate (CID 91537220) is tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate.
What is the SMILES notation for tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate?
The canonical SMILES for tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate is CC(C)(C)OC(=O)NCCN(C(=O)C(C)(C)Br)C1CCCCC1.
What is the InChIKey of tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate?
The InChIKey is NUMZFIQJPAGZKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31BrN2O3/c1-16(2,3)23-15(22)19-11-12-20(14(21)17(4,5)18)13-9-7-6-8-10-13/h13H,6-12H2,1-5H3,(H,19,22).
What are the key properties of tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate?
tert-butyl N-[2-[(2-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate has a molecular weight of 391.35 g/mol, XLogP of 3.85, 5 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-bromo-2-methylpropanoyl)-cyclohexylamino]ethyl]carbamate is sourced from PubChem (CID 91537220), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).