(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate

C22H29NO3 — CID 102399910

IUPAC(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
SMILESCN1CC2CCCC(C1)C2OC(=O)[C@](O)(C1=CCCC1)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-12,16-17,20,25H,5-9,13-15H2,1H3/t16?,17?,20?,22-/m1/s1
InChIKeyJSDIFSPBQQLQCA-OTPUIEDCSA-N
MW355.48 g/mol
LogP3.26
Rot. Bonds4

About (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate

(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate (PubChem CID 102399910) has the molecular formula C22H29NO3 and a molecular weight of 355.48 g/mol. Its IUPAC name is (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
PubChem CID102399910
Molecular FormulaC22H29NO3
Molecular Weight355.48 g/mol
Exact Mass355.21
IUPAC Name(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate
SMILESCN1CC2CCCC(C1)C2OC(=O)[C@](O)(C1=CCCC1)c1ccccc1
InChIInChI=1S/C22H29NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-12,16-17,20,25H,5-9,13-15H2,1H3/t16?,17?,20?,22-/m1/s1
InChIKeyJSDIFSPBQQLQCA-OTPUIEDCSA-N
XLogP3.26
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.48
LogP ≤ 53.26
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

(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
acetic acid;(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 25056698
2-(cyclohexen-1-yl)-2-hydroxy-2-phenylacetic acid
CID 15515052
[(3R)-1-(2-hydroxyethyl)piperidin-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 10665893
(2-benzyl-2-azabicyclo[2.2.1]heptan-7-yl) 2-hydroxy-2,2-diphenylacetate
CID 68942830
1-(cyclohexen-1-yl)-1-phenylethanol
CID 538858
[(3R)-1,1-dimethylpyrrolidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate bromide
CID 76965754
[(2S,3S)-2-[(dimethylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 92573683
[(3R)-1-methylpiperidin-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 118984357
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
methyl 3-(3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl)-2-amino-2-phenylpropanoate
CID 115561548
[(1S,3R)-1-ethyl-1-methylpiperidin-1-ium-3-yl] 2-hydroxy-2,2-diphenylacetate
CID 76971740

Frequently Asked Questions

What is the IUPAC name of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate?
The IUPAC name of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate (CID 102399910) is (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate.
What is the SMILES notation for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate?
The canonical SMILES for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate is CN1CC2CCCC(C1)C2OC(=O)[C@](O)(C1=CCCC1)c1ccccc1.
What is the InChIKey of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate?
The InChIKey is JSDIFSPBQQLQCA-OTPUIEDCSA-N. The full InChI is InChI=1S/C22H29NO3/c1-23-14-16-8-7-9-17(15-23)20(16)26-21(24)22(25,19-12-5-6-13-19)18-10-3-2-4-11-18/h2-4,10-12,16-17,20,25H,5-9,13-15H2,1H3/t16?,17?,20?,22-/m1/s1.
What are the key properties of (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate?
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate has a molecular weight of 355.48 g/mol, XLogP of 3.26, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2S)-2-(cyclopenten-1-yl)-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 102399910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).