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

C18H23F2NO3 — CID 67996763

IUPAC3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H23F2NO3/c1-12(13-2-4-14(5-3-13)16(19)20)21-11-10-18(24-17(21)23)8-6-15(22)7-9-18/h2-5,12,15-16,22H,6-11H2,1H3/t12-,15?,18?/m0/s1
InChIKeyNHRGOCYEWILMIK-RTYYOJRZSA-N
MW339.38 g/mol
LogP4.20
Rot. Bonds3

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

3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996763) has the molecular formula C18H23F2NO3 and a molecular weight of 339.38 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996763
Molecular FormulaC18H23F2NO3
Molecular Weight339.38 g/mol
Exact Mass339.16
IUPAC Name3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(C(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C18H23F2NO3/c1-12(13-2-4-14(5-3-13)16(19)20)21-11-10-18(24-17(21)23)8-6-15(22)7-9-18/h2-5,12,15-16,22H,6-11H2,1H3/t12-,15?,18?/m0/s1
InChIKeyNHRGOCYEWILMIK-RTYYOJRZSA-N
XLogP4.20
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.38
LogP ≤ 54.20
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)-1-(4-Trifluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 56595801
3-[(1S)-1-(4-bromophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 56596486
3-[(1S)-2,3-dihydro-1H-inden-1-yl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995755
9-hydroxy-3-[(1S)-1-(4-methylphenyl)propyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67995930
3-[(S)-1-(4-Difluoromethyl-phenyl)-ethyl]-1-oxa-3-aza-spiro[5.5]undecane-2,9-dione
CID 67995958
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996040
3-[(1S)-1-(4-chlorophenyl)propyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996230
9-hydroxy-3-[(1S)-1-(4-methylphenyl)ethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996317
9-hydroxy-3-[(1S)-1-phenylethyl]-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996398
3-[(1S)-1-(4-chlorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
CID 67996418

Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996763) is 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(C(F)F)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is NHRGOCYEWILMIK-RTYYOJRZSA-N. The full InChI is InChI=1S/C18H23F2NO3/c1-12(13-2-4-14(5-3-13)16(19)20)21-11-10-18(24-17(21)23)8-6-15(22)7-9-18/h2-5,12,15-16,22H,6-11H2,1H3/t12-,15?,18?/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 339.38 g/mol, XLogP of 4.20, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(difluoromethyl)phenyl]ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).