3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate

C21H28N2O4 — CID 68715681

IUPAC3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate
SMILESNC(=O)OCCCC1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC12
InChIInChI=1S/C21H28N2O4/c22-20(25)27-11-5-10-16-17-12-23(13-18(16)17)19(24)21(26,15-8-4-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-18,26H,4-5,8-13H2,(H2,22,25)
InChIKeyLWZROHAAQFOONF-UHFFFAOYSA-N
MW372.47 g/mol
LogP2.25
Rot. Bonds7

About 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate

3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate (PubChem CID 68715681) has the molecular formula C21H28N2O4 and a molecular weight of 372.47 g/mol. Its IUPAC name is 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate.

Molecular Properties

Compound Name3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate
PubChem CID68715681
Molecular FormulaC21H28N2O4
Molecular Weight372.47 g/mol
Exact Mass372.20
IUPAC Name3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate
SMILESNC(=O)OCCCC1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC12
InChIInChI=1S/C21H28N2O4/c22-20(25)27-11-5-10-16-17-12-23(13-18(16)17)19(24)21(26,15-8-4-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-18,26H,4-5,8-13H2,(H2,22,25)
InChIKeyLWZROHAAQFOONF-UHFFFAOYSA-N
XLogP2.25
TPSA92.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate with MolForge

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Related Compounds

1-(6-amino-3-azabicyclo[3.1.0]hexan-3-yl)-2-cyclopentyl-2-hydroxy-2-phenylethanone
CID 11652351
prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
CID 91276550
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
N'-(cycloheptylmethyl)-4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperazine-1-carboximidamide
CID 25221415
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
2-cyclopentyl-2-hydroxy-2-phenyl-1-[4-(3-phenylpropyl)piperazin-1-yl]ethanone
CID 122664443
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 16718162
4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)-N'-(4-fluorophenyl)piperazine-1-carboximidamide
CID 77253443
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzamide
CID 67242446

Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate?
The IUPAC name of 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate (CID 68715681) is 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate.
What is the SMILES notation for 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate?
The canonical SMILES for 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate is NC(=O)OCCCC1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC12.
What is the InChIKey of 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate?
The InChIKey is LWZROHAAQFOONF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N2O4/c22-20(25)27-11-5-10-16-17-12-23(13-18(16)17)19(24)21(26,15-8-4-9-15)14-6-2-1-3-7-14/h1-3,6-7,15-18,26H,4-5,8-13H2,(H2,22,25).
What are the key properties of 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate?
3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate has a molecular weight of 372.47 g/mol, XLogP of 2.25, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate is sourced from PubChem (CID 68715681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).