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

C17H22FNO3 — CID 67996040

IUPAC3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22FNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyKISLCTUGHYHTSA-VWDMACCTSA-N
MW307.37 g/mol
LogP3.40
Rot. Bonds2

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

3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (PubChem CID 67996040) has the molecular formula C17H22FNO3 and a molecular weight of 307.37 g/mol. Its IUPAC name is 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.

Molecular Properties

Compound Name3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
PubChem CID67996040
Molecular FormulaC17H22FNO3
Molecular Weight307.37 g/mol
Exact Mass307.16
IUPAC Name3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one
SMILESC[C@@H](c1ccc(F)cc1)N1CCC2(CCC(O)CC2)OC1=O
InChIInChI=1S/C17H22FNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1
InChIKeyKISLCTUGHYHTSA-VWDMACCTSA-N
XLogP3.40
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.37
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The IUPAC name of 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one (CID 67996040) is 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one.
What is the SMILES notation for 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The canonical SMILES for 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is C[C@@H](c1ccc(F)cc1)N1CCC2(CCC(O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
The InChIKey is KISLCTUGHYHTSA-VWDMACCTSA-N. The full InChI is InChI=1S/C17H22FNO3/c1-12(13-2-4-14(18)5-3-13)19-11-10-17(22-16(19)21)8-6-15(20)7-9-17/h2-5,12,15,20H,6-11H2,1H3/t12-,15?,17?/m0/s1.
What are the key properties of 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one?
3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one has a molecular weight of 307.37 g/mol, XLogP of 3.40, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-(4-fluorophenyl)ethyl]-9-hydroxy-1-oxa-3-azaspiro[5.5]undecan-2-one is sourced from PubChem (CID 67996040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).