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

C17H21F2NO3 — CID 67996792

IUPAC3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(F)c(F)c1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H21F2NO3/c1-11(12-2-3-14(18)15(19)10-12)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11,13,21H,4-9H2,1H3/t11-,13?,17?/m0/s1
InChIKeyANPSCENTGIXUEZ-BLQFLSLASA-N
MW325.36 g/mol
LogP3.54
Rot. Bonds2

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

3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996792) has the molecular formula C17H21F2NO3 and a molecular weight of 325.36 g/mol. Its IUPAC name is 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996792
Molecular FormulaC17H21F2NO3
Molecular Weight325.36 g/mol
Exact Mass325.15
IUPAC Name3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(F)c(F)c1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H21F2NO3/c1-11(12-2-3-14(18)15(19)10-12)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11,13,21H,4-9H2,1H3/t11-,13?,17?/m0/s1
InChIKeyANPSCENTGIXUEZ-BLQFLSLASA-N
XLogP3.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.36
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996792) is 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(F)c(F)c1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is ANPSCENTGIXUEZ-BLQFLSLASA-N. The full InChI is InChI=1S/C17H21F2NO3/c1-11(12-2-3-14(18)15(19)10-12)20-9-8-17(23-16(20)22)6-4-13(21)5-7-17/h2-3,10-11,13,21H,4-9H2,1H3/t11-,13?,17?/m0/s1.
What are the key properties of 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 325.36 g/mol, XLogP of 3.54, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(3,4-difluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).