ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

C19H23NO3 — CID 72545804

IUPACethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C19H23NO3/c1-3-23-18(21)20-16-7-8-17(20)13-19(22,12-16)10-9-15-6-4-5-14(2)11-15/h4-6,11,16-17,22H,3,7-8,12-13H2,1-2H3/t16-,17+,19?
InChIKeyYPSXMRXGWLRDPT-JJTKIYQPSA-N
MW313.40 g/mol
LogP2.86
Rot. Bonds1

About ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate

ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (PubChem CID 72545804) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.

Molecular Properties

Compound Nameethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
PubChem CID72545804
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Nameethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate
SMILESCCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C19H23NO3/c1-3-23-18(21)20-16-7-8-17(20)13-19(22,12-16)10-9-15-6-4-5-14(2)11-15/h4-6,11,16-17,22H,3,7-8,12-13H2,1-2H3/t16-,17+,19?
InChIKeyYPSXMRXGWLRDPT-JJTKIYQPSA-N
XLogP2.86
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The IUPAC name of ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate (CID 72545804) is ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate.
What is the SMILES notation for ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The canonical SMILES for ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is CCOC(=O)N1[C@@H]2CC[C@H]1CC(O)(C#Cc1cccc(C)c1)C2.
What is the InChIKey of ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
The InChIKey is YPSXMRXGWLRDPT-JJTKIYQPSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-23-18(21)20-16-7-8-17(20)13-19(22,12-16)10-9-15-6-4-5-14(2)11-15/h4-6,11,16-17,22H,3,7-8,12-13H2,1-2H3/t16-,17+,19?.
What are the key properties of ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate?
ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1R,5S)-3-hydroxy-3-[2-(3-methylphenyl)ethynyl]-8-azabicyclo[3.2.1]octane-8-carboxylate is sourced from PubChem (CID 72545804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).