[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

C25H35NO3 — CID 16718162

IUPAC[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC(C)=CCN1C[C@@H]2C(COC(=O)C(O)(c3ccccc3)C3CCCCC3)[C@@H]2C1
InChIInChI=1S/C25H35NO3/c1-18(2)13-14-26-15-21-22(16-26)23(21)17-29-24(27)25(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-6,9-10,13,20-23,28H,4,7-8,11-12,14-17H2,1-2H3/t21-,22+,23?,25?
InChIKeyYIUIMSLLPGKBST-PMLGBOFDSA-N
MW397.56 g/mol
LogP4.14
Rot. Bonds7

About [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate

[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (PubChem CID 16718162) has the molecular formula C25H35NO3 and a molecular weight of 397.56 g/mol. Its IUPAC name is [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
PubChem CID16718162
Molecular FormulaC25H35NO3
Molecular Weight397.56 g/mol
Exact Mass397.26
IUPAC Name[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
SMILESCC(C)=CCN1C[C@@H]2C(COC(=O)C(O)(c3ccccc3)C3CCCCC3)[C@@H]2C1
InChIInChI=1S/C25H35NO3/c1-18(2)13-14-26-15-21-22(16-26)23(21)17-29-24(27)25(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-6,9-10,13,20-23,28H,4,7-8,11-12,14-17H2,1-2H3/t21-,22+,23?,25?
InChIKeyYIUIMSLLPGKBST-PMLGBOFDSA-N
XLogP4.14
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
2-cyclohexyl-2-hydroxy-N-[[3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 10430882
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
4-(dimethylamino)but-2-ynyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 15516893
[(Z)-2-chloro-4-(diethylamino)but-2-enyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 169445197
4-(diethylamino)but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 4634
2-cyclopentyl-2-hydroxy-N-[[[(1R,5S)-3-(4-methylpent-3-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]amino]methyl]-2-phenylacetamide
CID 16718142
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate (CID 16718162) is [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is CC(C)=CCN1C[C@@H]2C(COC(=O)C(O)(c3ccccc3)C3CCCCC3)[C@@H]2C1.
What is the InChIKey of [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
The InChIKey is YIUIMSLLPGKBST-PMLGBOFDSA-N. The full InChI is InChI=1S/C25H35NO3/c1-18(2)13-14-26-15-21-22(16-26)23(21)17-29-24(27)25(28,19-9-5-3-6-10-19)20-11-7-4-8-12-20/h3,5-6,9-10,13,20-23,28H,4,7-8,11-12,14-17H2,1-2H3/t21-,22+,23?,25?.
What are the key properties of [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate?
[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate has a molecular weight of 397.56 g/mol, XLogP of 4.14, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 16718162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).