[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate

C21H29NO3 — CID 3049102

IUPAC[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@H](OC(=O)[C@@](O)(c3ccccc3)C3CCCC3)[C@@H]1CC2
InChIInChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18-,19-,21+/m0/s1
InChIKeyLZCYWXGWYVKLRQ-VNYTWHDVSA-N
MW343.47 g/mol
LogP3.23
Rot. Bonds4

About [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate

[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate (PubChem CID 3049102) has the molecular formula C21H29NO3 and a molecular weight of 343.47 g/mol. Its IUPAC name is [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate.

Molecular Properties

Compound Name[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
PubChem CID3049102
Molecular FormulaC21H29NO3
Molecular Weight343.47 g/mol
Exact Mass343.21
IUPAC Name[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate
SMILESCN1[C@@H]2CC[C@H](OC(=O)[C@@](O)(c3ccccc3)C3CCCC3)[C@@H]1CC2
InChIInChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18-,19-,21+/m0/s1
InChIKeyLZCYWXGWYVKLRQ-VNYTWHDVSA-N
XLogP3.23
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.47
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[(1R,2R,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 90679467
[(1R,2R)-7-methyl-7-azabicyclo[2.2.1]heptan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 66712620
[(1S,2S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclopentyl-2-hydroxy-2-thiophen-2-ylacetate
CID 102601409
[(1R,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2-chloro-2,2-diphenylacetate;hydrochloride
CID 3071152
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-cyclohexyl-2-hydroxy-2-thiophen-2-ylacetate
CID 131882697
tert-butyl (1S,2R)-2-[(2R)-2-cyclopentyl-2-hydroxy-2-phenylacetyl]oxy-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 66712606
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] 2,2-diphenyl-2-propoxyacetate
CID 98560663
[(1R,2R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2R)-2-hydroxy-2-phenyl-2-thiophen-2-ylacetate
CID 131882694
(1-methylpyrrolidin-3-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate
CID 59751377
[(3R)-1-methyl-1-azoniabicyclo[2.2.2]octan-3-yl] 2-cyclohexyl-2-hydroxy-2-phenylacetate
CID 24811819
(3-methyl-3-azabicyclo[3.3.1]nonan-9-yl) (2R)-2-cyclopentyl-2-hydroxy-2-phenylacetate;hydrobromide
CID 25055664
methyl (2R)-2-cyclobutyl-2-hydroxy-2-phenylacetate
CID 14710070

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The IUPAC name of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate (CID 3049102) is [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate.
What is the SMILES notation for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The canonical SMILES for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate is CN1[C@@H]2CC[C@H](OC(=O)[C@@](O)(c3ccccc3)C3CCCC3)[C@@H]1CC2.
What is the InChIKey of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
The InChIKey is LZCYWXGWYVKLRQ-VNYTWHDVSA-N. The full InChI is InChI=1S/C21H29NO3/c1-22-17-11-13-18(22)19(14-12-17)25-20(23)21(24,16-9-5-6-10-16)15-7-3-2-4-8-15/h2-4,7-8,16-19,24H,5-6,9-14H2,1H3/t17-,18-,19-,21+/m0/s1.
What are the key properties of [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate?
[(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate has a molecular weight of 343.47 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2S,5S)-8-methyl-8-azabicyclo[3.2.1]octan-2-yl] (2S)-2-cyclopentyl-2-hydroxy-2-phenylacetate is sourced from PubChem (CID 3049102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).