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

C18H25NO4 — CID 67996624

IUPAC9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCOc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1
InChIInChI=1S/C18H25NO4/c1-13(14-3-5-16(22-2)6-4-14)19-12-11-18(23-17(19)21)9-7-15(20)8-10-18/h3-6,13,15,20H,7-12H2,1-2H3/t13-,15?,18?/m0/s1
InChIKeyYMBGNPHMHLMVRC-UQHVZDHRSA-N
MW319.40 g/mol
LogP3.27
Rot. Bonds3

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

9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996624) has the molecular formula C18H25NO4 and a molecular weight of 319.40 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996624
Molecular FormulaC18H25NO4
Molecular Weight319.40 g/mol
Exact Mass319.18
IUPAC Name9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCOc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1
InChIInChI=1S/C18H25NO4/c1-13(14-3-5-16(22-2)6-4-14)19-12-11-18(23-17(19)21)9-7-15(20)8-10-18/h3-6,13,15,20H,7-12H2,1-2H3/t13-,15?,18?/m0/s1
InChIKeyYMBGNPHMHLMVRC-UQHVZDHRSA-N
XLogP3.27
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.40
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996624) is 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is COc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is YMBGNPHMHLMVRC-UQHVZDHRSA-N. The full InChI is InChI=1S/C18H25NO4/c1-13(14-3-5-16(22-2)6-4-14)19-12-11-18(23-17(19)21)9-7-15(20)8-10-18/h3-6,13,15,20H,7-12H2,1-2H3/t13-,15?,18?/m0/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 319.40 g/mol, XLogP of 3.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9-hydroxy-3-[(1S)-1-(4-methoxyphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).