[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate

C21H27Br2NO2 — CID 10696245

IUPAC[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate
SMILESO=C(NCCC1C[C@@H]2[C@H](C1)C2(Br)Br)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H27Br2NO2/c22-21(23)17-12-14(13-18(17)21)10-11-24-20(25)26-19-9-5-4-8-16(19)15-6-2-1-3-7-15/h1-3,6-7,14,16-19H,4-5,8-13H2,(H,24,25)/t14?,16-,17-,18+,19+/m0/s1
InChIKeyATYZBDSKLIWMSX-DNYQBBQESA-N
MW485.26 g/mol
LogP5.97
Rot. Bonds5

About [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate

[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate (PubChem CID 10696245) has the molecular formula C21H27Br2NO2 and a molecular weight of 485.26 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate
PubChem CID10696245
Molecular FormulaC21H27Br2NO2
Molecular Weight485.26 g/mol
Exact Mass483.04
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate
SMILESO=C(NCCC1C[C@@H]2[C@H](C1)C2(Br)Br)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C21H27Br2NO2/c22-21(23)17-12-14(13-18(17)21)10-11-24-20(25)26-19-9-5-4-8-16(19)15-6-2-1-3-7-15/h1-3,6-7,14,16-19H,4-5,8-13H2,(H,24,25)/t14?,16-,17-,18+,19+/m0/s1
InChIKeyATYZBDSKLIWMSX-DNYQBBQESA-N
XLogP5.97
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.26
LogP ≤ 55.97
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

[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
CID 134883244
[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
(2-hydroxycyclohexyl) N-benzylcarbamate
CID 174552580
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[2-(methylamino)cyclohexyl] N-benzylcarbamate
CID 107654729
benzyl N-[2-(8,8-dioxo-8λ6-thiabicyclo[3.2.1]octan-3-yl)ethyl]carbamate
CID 171936859
(2-aminocyclohexyl) N-benzylcarbamate
CID 107654721
benzyl N-[2-(9-thiabicyclo[3.3.1]nonan-3-yl)ethyl]carbamate
CID 171936866
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate (CID 10696245) is [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate is O=C(NCCC1C[C@@H]2[C@H](C1)C2(Br)Br)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate?
The InChIKey is ATYZBDSKLIWMSX-DNYQBBQESA-N. The full InChI is InChI=1S/C21H27Br2NO2/c22-21(23)17-12-14(13-18(17)21)10-11-24-20(25)26-19-9-5-4-8-16(19)15-6-2-1-3-7-15/h1-3,6-7,14,16-19H,4-5,8-13H2,(H,24,25)/t14?,16-,17-,18+,19+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate?
[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate has a molecular weight of 485.26 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate is sourced from PubChem (CID 10696245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).