methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate

C19H23NO3 — CID 72546751

IUPACmethyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C19H23NO3/c1-15-4-3-5-16(12-15)6-7-19(22)13-18(14-19)8-10-20(11-9-18)17(21)23-2/h3-5,12,22H,8-11,13-14H2,1-2H3
InChIKeyILNMYSGPLVXPRM-UHFFFAOYSA-N
MW313.40 g/mol
LogP2.72
Rot. Bonds

About methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate

methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate (PubChem CID 72546751) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate.

Molecular Properties

Compound Namemethyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
PubChem CID72546751
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate
SMILESCOC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)C2
InChIInChI=1S/C19H23NO3/c1-15-4-3-5-16(12-15)6-7-19(22)13-18(14-19)8-10-20(11-9-18)17(21)23-2/h3-5,12,22H,8-11,13-14H2,1-2H3
InChIKeyILNMYSGPLVXPRM-UHFFFAOYSA-N
XLogP2.72
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 52.72
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 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The IUPAC name of methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate (CID 72546751) is methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate.
What is the SMILES notation for methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The canonical SMILES for methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate is COC(=O)N1CCC2(CC1)CC(O)(C#Cc1cccc(C)c1)C2.
What is the InChIKey of methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
The InChIKey is ILNMYSGPLVXPRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-15-4-3-5-16(12-15)6-7-19(22)13-18(14-19)8-10-20(11-9-18)17(21)23-2/h3-5,12,22H,8-11,13-14H2,1-2H3.
What are the key properties of methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate?
methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate has a molecular weight of 313.40 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-hydroxy-2-[2-(3-methylphenyl)ethynyl]-7-azaspiro[3.5]nonane-7-carboxylate is sourced from PubChem (CID 72546751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).