tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

C23H32N2O3 — CID 90019365

IUPACtert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(c2ccccc2)C1
InChIInChI=1S/C23H32N2O3/c1-23(2,3)28-22(27)25-19-13-17(19)14-20(25)21(26)24-18-11-7-10-16(12-18)15-8-5-4-6-9-15/h4-6,8-9,16-20H,7,10-14H2,1-3H3,(H,24,26)/t16?,17-,18?,19-,20+/m1/s1
InChIKeyPJAUSIUSKPJHAJ-TUEWSUPBSA-N
MW384.52 g/mol
LogP4.23
Rot. Bonds3

About tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate

tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (PubChem CID 90019365) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
PubChem CID90019365
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(c2ccccc2)C1
InChIInChI=1S/C23H32N2O3/c1-23(2,3)28-22(27)25-19-13-17(19)14-20(25)21(26)24-18-11-7-10-16(12-18)15-8-5-4-6-9-15/h4-6,8-9,16-20H,7,10-14H2,1-3H3,(H,24,26)/t16?,17-,18?,19-,20+/m1/s1
InChIKeyPJAUSIUSKPJHAJ-TUEWSUPBSA-N
XLogP4.23
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate with MolForge

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Related Compounds

tert-butyl (1R,3S,5R)-3-[[(1R)-3-phenylcyclopentyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 90019588
tert-butyl (2S)-2-[[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]carbamoyl]-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 59415460
tert-butyl N-[3-(4-phenylphenyl)cyclohexyl]carbamate
CID 139378275
N-[(1R,3R)-3-phenylcyclohexyl]acetamide
CID 102139469
tert-butyl (2S,3aS,7aS)-2-(2-phenylethylcarbamoyl)-2,3,3a,4,5,6,7,7a-octahydroindole-1-carboxylate
CID 175247573
1-[2-oxo-2-[(1S,3S,5S)-3-[[(3S)-3-phenylcyclohexyl]carbamoyl]-2-azabicyclo[3.1.0]hexan-2-yl]ethyl]pyrazolo[5,4-c]pyridine-3-carboxamide
CID 72943832
1-[(2-methylpropan-2-yl)oxycarbonyl]-4-phenylpiperidine-2-carboxylic acid
CID 45073940
tert-butyl N-[(1R,3S)-3-(4-chlorophenyl)cyclohexyl]carbamate
CID 139378065
tert-butyl N-[(1R,3S)-3-(3-methylphenyl)cyclohexyl]carbamate
CID 139378150
tert-butyl (1R,3S,5R)-3-[[(E)-3-(2-chlorophenyl)-2-fluorobut-2-enyl]carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 140776795
tert-butyl (2S)-2-(diazenylcarbamoyl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrole-1-carboxylate
CID 136621594
tert-butyl 3-phenylpiperidine-1-carboxylate
CID 57440165

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate (CID 90019365) is tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2C[C@@H]2C[C@H]1C(=O)NC1CCCC(c2ccccc2)C1.
What is the InChIKey of tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
The InChIKey is PJAUSIUSKPJHAJ-TUEWSUPBSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-23(2,3)28-22(27)25-19-13-17(19)14-20(25)21(26)24-18-11-7-10-16(12-18)15-8-5-4-6-9-15/h4-6,8-9,16-20H,7,10-14H2,1-3H3,(H,24,26)/t16?,17-,18?,19-,20+/m1/s1.
What are the key properties of tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate?
tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.23, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3S,5R)-3-[(3-phenylcyclohexyl)carbamoyl]-2-azabicyclo[3.1.0]hexane-2-carboxylate is sourced from PubChem (CID 90019365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).