2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

C17H23NO3 — CID 11033567

IUPAC2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)16(15(19)11-13)17(20)21-10-9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16+/m1/s1
InChIKeyGSDLDFDORRUARY-UGUYLWEFSA-N
MW289.37 g/mol
LogP1.62
Rot. Bonds4

About 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate

2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 11033567) has the molecular formula C17H23NO3 and a molecular weight of 289.37 g/mol. Its IUPAC name is 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
PubChem CID11033567
Molecular FormulaC17H23NO3
Molecular Weight289.37 g/mol
Exact Mass289.17
IUPAC Name2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate
SMILESCN1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccccc1)[C@@H](O)C2
InChIInChI=1S/C17H23NO3/c1-18-13-7-8-14(18)16(15(19)11-13)17(20)21-10-9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16+/m1/s1
InChIKeyGSDLDFDORRUARY-UGUYLWEFSA-N
XLogP1.62
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.37
LogP ≤ 51.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate (CID 11033567) is 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is CN1[C@@H]2CC[C@H]1[C@H](C(=O)OCCc1ccccc1)[C@@H](O)C2.
What is the InChIKey of 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is GSDLDFDORRUARY-UGUYLWEFSA-N. The full InChI is InChI=1S/C17H23NO3/c1-18-13-7-8-14(18)16(15(19)11-13)17(20)21-10-9-12-5-3-2-4-6-12/h2-6,13-16,19H,7-11H2,1H3/t13-,14+,15+,16+/m1/s1.
What are the key properties of 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate?
2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 289.37 g/mol, XLogP of 1.62, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-phenylethyl (1S,2S,3S,5R)-3-hydroxy-8-methyl-8-azabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 11033567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).