tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate

C17H22BrNO3 — CID 177359972

IUPACtert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCC(=O)C(Br)C2)cc1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-13-7-4-11(5-8-13)12-6-9-15(20)14(18)10-12/h4-5,7-8,12,14H,6,9-10H2,1-3H3,(H,19,21)
InChIKeyWWJNGIOPAOACSA-UHFFFAOYSA-N
MW368.27 g/mol
LogP4.63
Rot. Bonds2

About tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate

tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate (PubChem CID 177359972) has the molecular formula C17H22BrNO3 and a molecular weight of 368.27 g/mol. Its IUPAC name is tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
PubChem CID177359972
Molecular FormulaC17H22BrNO3
Molecular Weight368.27 g/mol
Exact Mass367.08
IUPAC Nametert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc(C2CCC(=O)C(Br)C2)cc1
InChIInChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-13-7-4-11(5-8-13)12-6-9-15(20)14(18)10-12/h4-5,7-8,12,14H,6,9-10H2,1-3H3,(H,19,21)
InChIKeyWWJNGIOPAOACSA-UHFFFAOYSA-N
XLogP4.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.27
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]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 4-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclohexane-1-carboxylate
CID 177318406
tert-butyl N-[4-[1-(2,2,2-trifluoroacetyl)piperidin-4-yl]phenyl]carbamate
CID 122170309
tert-butyl N-[4-(2-amino-4,5,6,7-tetrahydro-1,3-benzothiazol-6-yl)phenyl]carbamate
CID 177360018
tert-butyl N-[4-[(2S)-pyrrolidin-2-yl]phenyl]carbamate
CID 130779938
tert-butyl N-(4-sulfanylphenyl)carbamate
CID 59412418
trans-ethyl (1R,2R)-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]cyclopropane-1-carboxylate
CID 25111498
tert-butyl N-[4-[(4-chlorophenyl)carbamoylamino]phenyl]carbamate
CID 138469738
tert-butyl N-[4-(methoxycarbamoylamino)phenyl]carbamate
CID 86597246
tert-butyl N-[4-[1-[(2,6-dichlorophenyl)carbamoyl]piperidin-4-yl]phenyl]carbamate
CID 59419458
tert-butyl N-(6-cyclopropyl-3-pyridinyl)carbamate
CID 130731444
tert-butyl N-[4-[(1-cyclobutylethylamino)methyl]phenyl]carbamate
CID 118957337
tert-butyl N-[4-[(cyclohexylamino)methyl]phenyl]carbamate
CID 107239611

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate (CID 177359972) is tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1ccc(C2CCC(=O)C(Br)C2)cc1.
What is the InChIKey of tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate?
The InChIKey is WWJNGIOPAOACSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22BrNO3/c1-17(2,3)22-16(21)19-13-7-4-11(5-8-13)12-6-9-15(20)14(18)10-12/h4-5,7-8,12,14H,6,9-10H2,1-3H3,(H,19,21).
What are the key properties of tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate?
tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate has a molecular weight of 368.27 g/mol, XLogP of 4.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[4-(3-bromo-4-oxocyclohexyl)phenyl]carbamate is sourced from PubChem (CID 177359972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).