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

C19H25NO3 — CID 11551423

IUPAC[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C19H25NO3/c21-18(23-12-17-15-10-20-11-16(15)17)19(22,14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,14-17,20,22H,4-5,8-12H2/t15-,16+,17?,19?
InChIKeyVTSAWXNIVCAUKP-GIOYIUAESA-N
MW315.41 g/mol
LogP2.07
Rot. Bonds5

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

[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 11551423) has the molecular formula C19H25NO3 and a molecular weight of 315.41 g/mol. Its IUPAC name is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID11551423
Molecular FormulaC19H25NO3
Molecular Weight315.41 g/mol
Exact Mass315.18
IUPAC Name[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESO=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)C1CCCC1
InChIInChI=1S/C19H25NO3/c21-18(23-12-17-15-10-20-11-16(15)17)19(22,14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,14-17,20,22H,4-5,8-12H2/t15-,16+,17?,19?
InChIKeyVTSAWXNIVCAUKP-GIOYIUAESA-N
XLogP2.07
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

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Related Compounds

[(1R,5S)-3-benzyl-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 16718273
N-[[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl]-2-cyclohexyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11689131
3-azabicyclo[3.2.1]octan-8-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 11602361
[(1S,5R)-3-(3-methylbut-2-enyl)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 16718162
2-hydroxyethyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 70868092
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-2,2-diphenylacetate;butanoic acid
CID 11640190
[(2S)-1,1-dimethylpyrrolidin-1-ium-2-yl]methyl (2S)-2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 76956725
[(1S,5R)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-hydroxy-3-methyl-2-phenylbutanoate;butanedioic acid
CID 11640101
but-2-ynyl 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 20689589
(2S)-N-[(3-azabicyclo[3.1.0]hexan-6-ylamino)methyl]-2-cyclopentyl-2-hydroxy-2-phenylacetamide;hydrochloride
CID 11653500
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070
piperidin-3-yl 2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrochloride
CID 134123321

Frequently Asked Questions

What is the IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 11551423) is [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is O=C(OCC1[C@H]2CNC[C@@H]12)C(O)(c1ccccc1)C1CCCC1.
What is the InChIKey of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is VTSAWXNIVCAUKP-GIOYIUAESA-N. The full InChI is InChI=1S/C19H25NO3/c21-18(23-12-17-15-10-20-11-16(15)17)19(22,14-8-4-5-9-14)13-6-2-1-3-7-13/h1-3,6-7,14-17,20,22H,4-5,8-12H2/t15-,16+,17?,19?.
What are the key properties of [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 315.41 g/mol, XLogP of 2.07, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-3-azabicyclo[3.1.0]hexan-6-yl]methyl 2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 11551423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).