[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid

C24H29NO5 — CID 11640190

IUPAC[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
SMILESCCCC(=O)O.O=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3.C4H8O2/c22-19(24-13-18-16-11-21-12-17(16)18)20(23,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2-3-4(5)6/h1-10,16-18,21,23H,11-13H2;2-3H2,1H3,(H,5,6)/t16-,17+,18?;
InChIKeyYOVUSWZBSXQDKS-IESHXZMMSA-N
MW411.50 g/mol
LogP2.80
Rot. Bonds7

About [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid (PubChem CID 11640190) has the molecular formula C24H29NO5 and a molecular weight of 411.50 g/mol. Its IUPAC name is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid.

Molecular Properties

Compound Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
PubChem CID11640190
Molecular FormulaC24H29NO5
Molecular Weight411.50 g/mol
Exact Mass411.20
IUPAC Name[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
SMILESCCCC(=O)O.O=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)c1ccccc1
InChIInChI=1S/C20H21NO3.C4H8O2/c22-19(24-13-18-16-11-21-12-17(16)18)20(23,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2-3-4(5)6/h1-10,16-18,21,23H,11-13H2;2-3H2,1H3,(H,5,6)/t16-,17+,18?;
InChIKeyYOVUSWZBSXQDKS-IESHXZMMSA-N
XLogP2.80
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.50
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid with MolForge

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Related Compounds

[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
3-azabicyclo[3.2.1]octan-8-ylmethyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 68553182
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11551423
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 3-ethyl-2-hydroxy-2-phenylpentanoate;nitric acid
CID 11545379
(3,3-dimethyl-3-azoniabicyclo[3.2.1]octan-8-yl)methyl 2-hydroxy-2-(4-methylphenyl)-2-phenylacetate
CID 25032027
cyclohexylmethyl 2-hydroxy-2,2-diphenylacetate
CID 7191546
(2S)-N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2-(4-methylphenyl)-2-phenylacetamide
CID 11360090
N-[[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-hydroxy-N-methyl-2,2-diphenylacetamide;(Z)-but-2-enedioic acid
CID 11641003
(1,1-dimethylpiperidin-1-ium-3-yl)methyl 2-hydroxy-2,2-diphenylacetate
CID 134089984
piperidin-4-ylmethyl (2S)-2-hydroxy-2-(3-hydroxyphenyl)-2-phenylacetate;sulfane;hydrochloride
CID 157100174
2-(1-ethylpiperidin-1-ium-1-yl)ethyl 2-hydroxy-2,2-diphenylacetate
CID 4841
(3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl)methyl 2-hydroxy-2-phenyl-2-pyridin-2-ylacetate
CID 69116729

Frequently Asked Questions

What is the IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid?
The IUPAC name of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid (CID 11640190) is [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid.
What is the SMILES notation for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid?
The canonical SMILES for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid is CCCC(=O)O.O=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)c1ccccc1.
What is the InChIKey of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid?
The InChIKey is YOVUSWZBSXQDKS-IESHXZMMSA-N. The full InChI is InChI=1S/C20H21NO3.C4H8O2/c22-19(24-13-18-16-11-21-12-17(16)18)20(23,14-7-3-1-4-8-14)15-9-5-2-6-10-15;1-2-3-4(5)6/h1-10,16-18,21,23H,11-13H2;2-3H2,1H3,(H,5,6)/t16-,17+,18?;.
What are the key properties of [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid?
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid has a molecular weight of 411.50 g/mol, XLogP of 2.80, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid is sourced from PubChem (CID 11640190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).