[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

C19H27NO3 — CID 70742399

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1
InChIInChI=1S/C19H27NO3/c1-18(2,22)7-6-15-4-3-5-16(14-15)17(21)20-11-8-19(9-12-20)10-13-23-19/h3-5,14,22H,6-13H2,1-2H3
InChIKeyGRQPPZPPSSNWMJ-UHFFFAOYSA-N
MW317.43 g/mol
LogP2.79
Rot. Bonds4

About [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (PubChem CID 70742399) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
PubChem CID70742399
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1
InChIInChI=1S/C19H27NO3/c1-18(2,22)7-6-15-4-3-5-16(14-15)17(21)20-11-8-19(9-12-20)10-13-23-19/h3-5,14,22H,6-13H2,1-2H3
InChIKeyGRQPPZPPSSNWMJ-UHFFFAOYSA-N
XLogP2.79
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone (CID 70742399) is [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCO3)CC2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
The InChIKey is GRQPPZPPSSNWMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO3/c1-18(2,22)7-6-15-4-3-5-16(14-15)17(21)20-11-8-19(9-12-20)10-13-23-19/h3-5,14,22H,6-13H2,1-2H3.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone has a molecular weight of 317.43 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(3-hydroxy-3-methylbutyl)phenyl]-(1-oxa-7-azaspiro[3.5]nonan-7-yl)methanone is sourced from PubChem (CID 70742399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).