9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

C19H27NO3 — CID 67995930

IUPAC9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC[C@@H](c1ccc(C)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C19H27NO3/c1-3-17(15-6-4-14(2)5-7-15)20-13-12-19(23-18(20)22)10-8-16(21)9-11-19/h4-7,16-17,21H,3,8-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyPUWQLJDMEBGBFE-HFCFLWKCSA-N
MW317.43 g/mol
LogP3.96
Rot. Bonds3

About 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one

9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67995930) has the molecular formula C19H27NO3 and a molecular weight of 317.43 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67995930
Molecular FormulaC19H27NO3
Molecular Weight317.43 g/mol
Exact Mass317.20
IUPAC Name9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCC[C@@H](c1ccc(C)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C19H27NO3/c1-3-17(15-6-4-14(2)5-7-15)20-13-12-19(23-18(20)22)10-8-16(21)9-11-19/h4-7,16-17,21H,3,8-13H2,1-2H3/t16?,17-,19?/m0/s1
InChIKeyPUWQLJDMEBGBFE-HFCFLWKCSA-N
XLogP3.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.43
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67995930) is 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is CC[C@@H](c1ccc(C)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is PUWQLJDMEBGBFE-HFCFLWKCSA-N. The full InChI is InChI=1S/C19H27NO3/c1-3-17(15-6-4-14(2)5-7-15)20-13-12-19(23-18(20)22)10-8-16(21)9-11-19/h4-7,16-17,21H,3,8-13H2,1-2H3/t16?,17-,19?/m0/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 317.43 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 9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67995930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).