[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

C21H28ClNO3 — CID 164709984

IUPAC[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(Cl)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H28ClNO3/c1-14-9-16(22)3-4-18(14)26-17-5-7-21(8-6-17)12-23(13-21)19(24)15-10-20(2,25)11-15/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3
InChIKeySBGMBUMAGAWVQX-UHFFFAOYSA-N
MW377.91 g/mol
LogP3.96
Rot. Bonds3

About [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone

[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (PubChem CID 164709984) has the molecular formula C21H28ClNO3 and a molecular weight of 377.91 g/mol. Its IUPAC name is [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.

Molecular Properties

Compound Name[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
PubChem CID164709984
Molecular FormulaC21H28ClNO3
Molecular Weight377.91 g/mol
Exact Mass377.18
IUPAC Name[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone
SMILESCc1cc(Cl)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2
InChIInChI=1S/C21H28ClNO3/c1-14-9-16(22)3-4-18(14)26-17-5-7-21(8-6-17)12-23(13-21)19(24)15-10-20(2,25)11-15/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3
InChIKeySBGMBUMAGAWVQX-UHFFFAOYSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.91
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The IUPAC name of [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone (CID 164709984) is [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone.
What is the SMILES notation for [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The canonical SMILES for [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is Cc1cc(Cl)ccc1OC1CCC2(CC1)CN(C(=O)C1CC(C)(O)C1)C2.
What is the InChIKey of [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
The InChIKey is SBGMBUMAGAWVQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28ClNO3/c1-14-9-16(22)3-4-18(14)26-17-5-7-21(8-6-17)12-23(13-21)19(24)15-10-20(2,25)11-15/h3-4,9,15,17,25H,5-8,10-13H2,1-2H3.
What are the key properties of [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone?
[7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone has a molecular weight of 377.91 g/mol, XLogP of 3.96, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [7-(4-chloro-2-methylphenoxy)-2-azaspiro[3.5]nonan-2-yl]-(3-hydroxy-3-methylcyclobutyl)methanone is sourced from PubChem (CID 164709984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).