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

C18H21NO3 — CID 72546275

IUPACmethyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H](C1)C2(O)C#Cc1cccc(C)c1
InChIInChI=1S/C18H21NO3/c1-13-4-3-5-14(10-13)8-9-18(21)15-6-7-16(18)12-19(11-15)17(20)22-2/h3-5,10,15-16,21H,6-7,11-12H2,1-2H3/t15-,16+,18?
InChIKeyHDCIIJPRHKEXIR-BYICEURKSA-N
MW299.37 g/mol
LogP2.19
Rot. Bonds

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

methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (PubChem CID 72546275) has the molecular formula C18H21NO3 and a molecular weight of 299.37 g/mol. Its IUPAC name is methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.

Molecular Properties

Compound Namemethyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
PubChem CID72546275
Molecular FormulaC18H21NO3
Molecular Weight299.37 g/mol
Exact Mass299.15
IUPAC Namemethyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate
SMILESCOC(=O)N1C[C@H]2CC[C@@H](C1)C2(O)C#Cc1cccc(C)c1
InChIInChI=1S/C18H21NO3/c1-13-4-3-5-14(10-13)8-9-18(21)15-6-7-16(18)12-19(11-15)17(20)22-2/h3-5,10,15-16,21H,6-7,11-12H2,1-2H3/t15-,16+,18?
InChIKeyHDCIIJPRHKEXIR-BYICEURKSA-N
XLogP2.19
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.19
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 methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The IUPAC name of methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate (CID 72546275) is methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate.
What is the SMILES notation for methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The canonical SMILES for methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is COC(=O)N1C[C@H]2CC[C@@H](C1)C2(O)C#Cc1cccc(C)c1.
What is the InChIKey of methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
The InChIKey is HDCIIJPRHKEXIR-BYICEURKSA-N. The full InChI is InChI=1S/C18H21NO3/c1-13-4-3-5-14(10-13)8-9-18(21)15-6-7-16(18)12-19(11-15)17(20)22-2/h3-5,10,15-16,21H,6-7,11-12H2,1-2H3/t15-,16+,18?.
What are the key properties of methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate?
methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate has a molecular weight of 299.37 g/mol, XLogP of 2.19, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,5R)-8-hydroxy-8-[2-(3-methylphenyl)ethynyl]-3-azabicyclo[3.2.1]octane-3-carboxylate is sourced from PubChem (CID 72546275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).