4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one

C17H20F3NO3 — CID 155498028

IUPAC4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)7-6-14(24)21-8-13(23)16(10-21)12(9-22)15(16)11-4-2-1-3-5-11/h1-5,12-13,15,22-23H,6-10H2/t12-,13-,15-,16-/m1/s1
InChIKeyOGIGRZQTMLPKAK-RRCSTGOVSA-N
MW343.35 g/mol
LogP1.92
Rot. Bonds4

About 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one

4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one (PubChem CID 155498028) has the molecular formula C17H20F3NO3 and a molecular weight of 343.35 g/mol. Its IUPAC name is 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one.

Molecular Properties

Compound Name4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one
PubChem CID155498028
Molecular FormulaC17H20F3NO3
Molecular Weight343.35 g/mol
Exact Mass343.14
IUPAC Name4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one
SMILESO=C(CCC(F)(F)F)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C17H20F3NO3/c18-17(19,20)7-6-14(24)21-8-13(23)16(10-21)12(9-22)15(16)11-4-2-1-3-5-11/h1-5,12-13,15,22-23H,6-10H2/t12-,13-,15-,16-/m1/s1
InChIKeyOGIGRZQTMLPKAK-RRCSTGOVSA-N
XLogP1.92
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.35
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one?
The IUPAC name of 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one (CID 155498028) is 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one.
What is the SMILES notation for 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one?
The canonical SMILES for 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one is O=C(CCC(F)(F)F)N1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one?
The InChIKey is OGIGRZQTMLPKAK-RRCSTGOVSA-N. The full InChI is InChI=1S/C17H20F3NO3/c18-17(19,20)7-6-14(24)21-8-13(23)16(10-21)12(9-22)15(16)11-4-2-1-3-5-11/h1-5,12-13,15,22-23H,6-10H2/t12-,13-,15-,16-/m1/s1.
What are the key properties of 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one?
4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one has a molecular weight of 343.35 g/mol, XLogP of 1.92, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4,4-trifluoro-1-[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]butan-1-one is sourced from PubChem (CID 155498028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).