[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate

C26H32N2O4 — CID 134883244

IUPAC[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
SMILESO=C(NNC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c29-25(31-23-17-9-7-15-21(23)19-11-3-1-4-12-19)27-28-26(30)32-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-6,11-14,21-24H,7-10,15-18H2,(H,27,29)(H,28,30)/t21-,22-,23+,24+/m0/s1
InChIKeyVWRWRQNFEYZXNL-CJRSTVEYSA-N
MW436.55 g/mol
LogP5.81
Rot. Bonds4

About [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate

[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate (PubChem CID 134883244) has the molecular formula C26H32N2O4 and a molecular weight of 436.55 g/mol. Its IUPAC name is [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate.

Molecular Properties

Compound Name[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
PubChem CID134883244
Molecular FormulaC26H32N2O4
Molecular Weight436.55 g/mol
Exact Mass436.24
IUPAC Name[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate
SMILESO=C(NNC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1
InChIInChI=1S/C26H32N2O4/c29-25(31-23-17-9-7-15-21(23)19-11-3-1-4-12-19)27-28-26(30)32-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-6,11-14,21-24H,7-10,15-18H2,(H,27,29)(H,28,30)/t21-,22-,23+,24+/m0/s1
InChIKeyVWRWRQNFEYZXNL-CJRSTVEYSA-N
XLogP5.81
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.55
LogP ≤ 55.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(1R,2S)-2-phenylcyclohexyl] carbonochloridate
CID 15691294
[(1S)-2-phenylcyclohexyl] acetate
CID 130428408
(2-phenylcyclohexyl) 2-oxoacetate
CID 13498606
[(2S)-2-phenylcyclohexyl] 3-phenylprop-2-ynoate
CID 2755291
(2-phenylcyclohexyl) 3-phenylprop-2-ynoate
CID 15189887
[(1R,2S)-2-phenylcyclohexyl] N-[2-[(1R,5S)-6,6-dibromo-3-bicyclo[3.1.0]hexanyl]ethyl]carbamate
CID 10696245
[(1R,2S)-2-buta-1,3-dien-2-yloxycyclohexyl]benzene
CID 102426491
[(1R,2S)-2-phenylcyclohexyl] furan-3-carboxylate
CID 139064912
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]acetate
CID 102068633
(2-phenylcyclohexyl) formate
CID 87286934
(2-phenylcyclohexyl) 2-[dimethyl(phenyl)silyl]propanoate
CID 102068637
(2-phenylcyclohexyl) (2R)-2-hydroxy-4-phenylbut-3-enoate
CID 139636652

Frequently Asked Questions

What is the IUPAC name of [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate?
The IUPAC name of [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate (CID 134883244) is [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate.
What is the SMILES notation for [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate?
The canonical SMILES for [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate is O=C(NNC(=O)O[C@@H]1CCCC[C@H]1c1ccccc1)O[C@@H]1CCCC[C@H]1c1ccccc1.
What is the InChIKey of [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate?
The InChIKey is VWRWRQNFEYZXNL-CJRSTVEYSA-N. The full InChI is InChI=1S/C26H32N2O4/c29-25(31-23-17-9-7-15-21(23)19-11-3-1-4-12-19)27-28-26(30)32-24-18-10-8-16-22(24)20-13-5-2-6-14-20/h1-6,11-14,21-24H,7-10,15-18H2,(H,27,29)(H,28,30)/t21-,22-,23+,24+/m0/s1.
What are the key properties of [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate?
[(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate has a molecular weight of 436.55 g/mol, XLogP of 5.81, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2S)-2-phenylcyclohexyl] N-[[(1R,2S)-2-phenylcyclohexyl]oxycarbonylamino]carbamate is sourced from PubChem (CID 134883244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).