[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

C21H31NO3 — CID 70766575

IUPAC[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C21H31NO3/c1-20(2,24)7-6-17-4-3-5-18(16-17)19(23)22-12-8-21(9-13-22)10-14-25-15-11-21/h3-5,16,24H,6-15H2,1-2H3
InChIKeyZAZVFSSYSAEOTQ-UHFFFAOYSA-N
MW345.48 g/mol
LogP3.42
Rot. Bonds4

About [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone

[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (PubChem CID 70766575) has the molecular formula C21H31NO3 and a molecular weight of 345.48 g/mol. Its IUPAC name is [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.

Molecular Properties

Compound Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
PubChem CID70766575
Molecular FormulaC21H31NO3
Molecular Weight345.48 g/mol
Exact Mass345.23
IUPAC Name[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone
SMILESCC(C)(O)CCc1cccc(C(=O)N2CCC3(CCOCC3)CC2)c1
InChIInChI=1S/C21H31NO3/c1-20(2,24)7-6-17-4-3-5-18(16-17)19(23)22-12-8-21(9-13-22)10-14-25-15-11-21/h3-5,16,24H,6-15H2,1-2H3
InChIKeyZAZVFSSYSAEOTQ-UHFFFAOYSA-N
XLogP3.42
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.48
LogP ≤ 53.42
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]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The IUPAC name of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone (CID 70766575) is [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone.
What is the SMILES notation for [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The canonical SMILES for [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is CC(C)(O)CCc1cccc(C(=O)N2CCC3(CCOCC3)CC2)c1.
What is the InChIKey of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
The InChIKey is ZAZVFSSYSAEOTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO3/c1-20(2,24)7-6-17-4-3-5-18(16-17)19(23)22-12-8-21(9-13-22)10-14-25-15-11-21/h3-5,16,24H,6-15H2,1-2H3.
What are the key properties of [3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone?
[3-(3-hydroxy-3-methylbutyl)phenyl]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone has a molecular weight of 345.48 g/mol, XLogP of 3.42, 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]-(3-oxa-9-azaspiro[5.5]undecan-9-yl)methanone is sourced from PubChem (CID 70766575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).