prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

C25H34N2O4 — CID 91276550

IUPACprop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESC=CCOC(=O)N(C1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC21)C(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-5-14-31-23(29)27(24(2,3)4)21-19-15-26(16-20(19)21)22(28)25(30,18-12-9-13-18)17-10-7-6-8-11-17/h5-8,10-11,18-21,30H,1,9,12-16H2,2-4H3
InChIKeyRTOAKMCRPKKGBF-UHFFFAOYSA-N
MW426.56 g/mol
LogP3.55
Rot. Bonds6

About prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate

prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate (PubChem CID 91276550) has the molecular formula C25H34N2O4 and a molecular weight of 426.56 g/mol. Its IUPAC name is prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.

Molecular Properties

Compound Nameprop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
PubChem CID91276550
Molecular FormulaC25H34N2O4
Molecular Weight426.56 g/mol
Exact Mass426.25
IUPAC Nameprop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate
SMILESC=CCOC(=O)N(C1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC21)C(C)(C)C
InChIInChI=1S/C25H34N2O4/c1-5-14-31-23(29)27(24(2,3)4)21-19-15-26(16-20(19)21)22(28)25(30,18-12-9-13-18)17-10-7-6-8-11-17/h5-8,10-11,18-21,30H,1,9,12-16H2,2-4H3
InChIKeyRTOAKMCRPKKGBF-UHFFFAOYSA-N
XLogP3.55
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.56
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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
3-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]propyl carbamate
CID 68715681
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]-N'-(4-methoxyphenyl)piperazine-1-carboximidamide
CID 67243344
azane;2-cyclopentyl-2-hydroxy-1-[4-[1-(4-hydroxyphenyl)pentan-3-yl]piperidin-1-yl]-2-phenylethanone
CID 174608538
methyl 4-[[[amino-[4-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperazin-1-yl]methylidene]amino]methyl]benzoate
CID 67243984
methyl 2-cyclopropyl-2-hydroxy-2-phenylacetate
CID 23323992
[(3R)-1-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)pyrrolidin-3-yl]-dimethyl-(2-phenylethyl)azanium
CID 69231329
N'-(cycloheptylmethyl)-4-(2-cyclopentyl-2-hydroxy-2-phenylacetyl)piperazine-1-carboximidamide
CID 25221415
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
[1-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]piperidin-4-yl]-[2-hydroxy-2-(2-hydroxyphenyl)ethyl]-dimethylazanium
CID 154070254
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The IUPAC name of 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) is prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate.
What is the SMILES notation for prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The canonical SMILES for prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is C=CCOC(=O)N(C1C2CN(C(=O)C(O)(c3ccccc3)C3CCC3)CC21)C(C)(C)C.
What is the InChIKey of prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
The InChIKey is RTOAKMCRPKKGBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H34N2O4/c1-5-14-31-23(29)27(24(2,3)4)21-19-15-26(16-20(19)21)22(28)25(30,18-12-9-13-18)17-10-7-6-8-11-17/h5-8,10-11,18-21,30H,1,9,12-16H2,2-4H3.
What are the key properties of prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate?
prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate has a molecular weight of 426.56 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl N-tert-butyl-N-[3-(2-cyclobutyl-2-hydroxy-2-phenylacetyl)-3-azabicyclo[3.1.0]hexan-6-yl]carbamate is sourced from PubChem (CID 91276550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).