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

C26H31NO3 — CID 16718273

IUPAC[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H31NO3/c28-25(26(29,21-13-7-8-14-21)20-11-5-2-6-12-20)30-18-24-22-16-27(17-23(22)24)15-19-9-3-1-4-10-19/h1-6,9-12,21-24,29H,7-8,13-18H2/t22-,23+,24?,26?
InChIKeyMDZDGGBWZYOQTQ-ZXESVQPNSA-N
MW405.54 g/mol
LogP3.99
Rot. Bonds7

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

[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 16718273) has the molecular formula C26H31NO3 and a molecular weight of 405.54 g/mol. Its IUPAC name is [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID16718273
Molecular FormulaC26H31NO3
Molecular Weight405.54 g/mol
Exact Mass405.23
IUPAC Name[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C26H31NO3/c28-25(26(29,21-13-7-8-14-21)20-11-5-2-6-12-20)30-18-24-22-16-27(17-23(22)24)15-19-9-3-1-4-10-19/h1-6,9-12,21-24,29H,7-8,13-18H2/t22-,23+,24?,26?
InChIKeyMDZDGGBWZYOQTQ-ZXESVQPNSA-N
XLogP3.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 16718162
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 11582875
N-[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide
CID 68905775
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl 2-hydroxy-2-phenyl-2-pyridin-2-ylacetate
CID 69116729
(3-benzyl-3-azabicyclo[3.2.1]octan-8-yl) 2-cyclopentyl-2-hydroxy-2-(4-methylphenyl)acetate
CID 11532129
2-cyclohexyl-2-hydroxy-N-[[3-[(4-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 11201313
(2S)-2-cyclopentyl-2-hydroxy-N-[[3-[(3-methylphenyl)methyl]-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-phenylacetamide
CID 69309714
N-[[(5R)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclopentyl-2-hydroxy-2-(3-methylphenyl)acetamide
CID 69313493
[3-(pyrrolidin-1-ylmethyl)phenyl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70594500
(3-methyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl (2R)-2-[(1S)-3,3-difluorocyclohexyl]-2-hydroxy-2-phenylacetate
CID 91326372
N-(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)-2-cyclohexyl-2-hydroxy-2-(4-phenoxyphenyl)acetamide
CID 11755574

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 16718273) is [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(OCC1[C@H]2CN(Cc3ccccc3)C[C@@H]12)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is MDZDGGBWZYOQTQ-ZXESVQPNSA-N. The full InChI is InChI=1S/C26H31NO3/c28-25(26(29,21-13-7-8-14-21)20-11-5-2-6-12-20)30-18-24-22-16-27(17-23(22)24)15-19-9-3-1-4-10-19/h1-6,9-12,21-24,29H,7-8,13-18H2/t22-,23+,24?,26?.
What are the key properties of [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 405.54 g/mol, XLogP of 3.99, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 16718273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).