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

C18H25NO3 — CID 67996317

IUPAC9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1
InChIInChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)14(2)19-12-11-18(22-17(19)21)9-7-16(20)8-10-18/h3-6,14,16,20H,7-12H2,1-2H3/t14-,16?,18?/m0/s1
InChIKeyJGHLQOFWSJBJJG-NXVRBGIVSA-N
MW303.40 g/mol
LogP3.57
Rot. Bonds2

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

9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996317) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996317
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESCc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1
InChIInChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)14(2)19-12-11-18(22-17(19)21)9-7-16(20)8-10-18/h3-6,14,16,20H,7-12H2,1-2H3/t14-,16?,18?/m0/s1
InChIKeyJGHLQOFWSJBJJG-NXVRBGIVSA-N
XLogP3.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

C18H24Fno3
CID 665079
9-hydroxy-3-[(1S)-1-naphthalen-2-ylethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56589643
3-[(S)-(4-bromophenyl)-cyclopropylmethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595757
3-[2-(4-Bromophenyl)propan-2-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56595803
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56596486
(6S)-6-(3-hydroxypropyl)-3-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-propan-2-yl-1,3-oxazinan-2-one
CID 59635731
3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67995690
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995755
(3R,5R)-3-hydroxy-8-[(1S)-1-[4-(1-methyl-2-oxo-4-pyridinyl)phenyl]ethyl]-6-oxa-8-azaspiro[4.5]decan-7-one
CID 67995868
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
CID 67996203

Frequently Asked Questions

What is the IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996317) is 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is Cc1ccc([C@H](C)N2CCC3(CCC(O)CC3)OC2=O)cc1.
What is the InChIKey of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is JGHLQOFWSJBJJG-NXVRBGIVSA-N. The full InChI is InChI=1S/C18H25NO3/c1-13-3-5-15(6-4-13)14(2)19-12-11-18(22-17(19)21)9-7-16(20)8-10-18/h3-6,14,16,20H,7-12H2,1-2H3/t14-,16?,18?/m0/s1.
What are the key properties of 9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one?
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 303.40 g/mol, XLogP of 3.57, 2 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)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).