(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone

C21H29NO2 — CID 164710119

IUPAC(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cccc(CC2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1
InChIInChI=1S/C21H29NO2/c1-15-4-3-5-16(8-15)9-17-6-7-21(10-17)13-22(14-21)19(23)18-11-20(2,24)12-18/h3-5,8,17-18,24H,6-7,9-14H2,1-2H3
InChIKeySVCNETHQMCKKHO-UHFFFAOYSA-N
MW327.47 g/mol
LogP3.33
Rot. Bonds3

About (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone

(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone (PubChem CID 164710119) has the molecular formula C21H29NO2 and a molecular weight of 327.47 g/mol. Its IUPAC name is (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone.

Molecular Properties

Compound Name(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone
PubChem CID164710119
Molecular FormulaC21H29NO2
Molecular Weight327.47 g/mol
Exact Mass327.22
IUPAC Name(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone
SMILESCc1cccc(CC2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1
InChIInChI=1S/C21H29NO2/c1-15-4-3-5-16(8-15)9-17-6-7-21(10-17)13-22(14-21)19(23)18-11-20(2,24)12-18/h3-5,8,17-18,24H,6-7,9-14H2,1-2H3
InChIKeySVCNETHQMCKKHO-UHFFFAOYSA-N
XLogP3.33
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.47
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The IUPAC name of (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone (CID 164710119) is (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone.
What is the SMILES notation for (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The canonical SMILES for (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone is Cc1cccc(CC2CCC3(C2)CN(C(=O)C2CC(C)(O)C2)C3)c1.
What is the InChIKey of (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
The InChIKey is SVCNETHQMCKKHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO2/c1-15-4-3-5-16(8-15)9-17-6-7-21(10-17)13-22(14-21)19(23)18-11-20(2,24)12-18/h3-5,8,17-18,24H,6-7,9-14H2,1-2H3.
What are the key properties of (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone?
(3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone has a molecular weight of 327.47 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3-hydroxy-3-methylcyclobutyl)-[6-[(3-methylphenyl)methyl]-2-azaspiro[3.4]octan-2-yl]methanone is sourced from PubChem (CID 164710119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).