3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

C18H20F3NO3 — CID 56595801

IUPAC3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H20F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyKMFJCGODNBYCJG-LBPRGKRZSA-N
MW355.36 g/mol
LogP4.49
Rot. Bonds2

About 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione

3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (PubChem CID 56595801) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.

Molecular Properties

Compound Name3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
PubChem CID56595801
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Name3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione
SMILESC[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(=O)CC2)OC1=O
InChIInChI=1S/C18H20F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1
InChIKeyKMFJCGODNBYCJG-LBPRGKRZSA-N
XLogP4.49
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The IUPAC name of 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione (CID 56595801) is 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione.
What is the SMILES notation for 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The canonical SMILES for 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is C[C@@H](c1ccc(C(F)(F)F)cc1)N1CCC2(CCC(=O)CC2)OC1=O.
What is the InChIKey of 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
The InChIKey is KMFJCGODNBYCJG-LBPRGKRZSA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-12(13-2-4-14(5-3-13)18(19,20)21)22-11-10-17(25-16(22)24)8-6-15(23)7-9-17/h2-5,12H,6-11H2,1H3/t12-/m0/s1.
What are the key properties of 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione?
3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione has a molecular weight of 355.36 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S)-1-[4-(trifluoromethyl)phenyl]ethyl]-1-oxa-3-azaspiro[5.5]undecane-2,9-dione is sourced from PubChem (CID 56595801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).