(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

C11H14F3NO4 — CID 25024401

IUPAC(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C(F)(F)F)OC2=O
InChIInChI=1S/C11H14F3NO4/c1-4(2)6(16)9-8(18)19-10(9,11(12,13)14)5(3)7(17)15-9/h4-6,16H,1-3H3,(H,15,17)/t5?,6-,9-,10-/m0/s1
InChIKeyPFSVOFPHEFWERU-YMMBSWDISA-N
MW281.23 g/mol
LogP0.37
Rot. Bonds2

About (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione

(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (PubChem CID 25024401) has the molecular formula C11H14F3NO4 and a molecular weight of 281.23 g/mol. Its IUPAC name is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.

Molecular Properties

Compound Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
PubChem CID25024401
Molecular FormulaC11H14F3NO4
Molecular Weight281.23 g/mol
Exact Mass281.09
IUPAC Name(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione
SMILESCC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C(F)(F)F)OC2=O
InChIInChI=1S/C11H14F3NO4/c1-4(2)6(16)9-8(18)19-10(9,11(12,13)14)5(3)7(17)15-9/h4-6,16H,1-3H3,(H,15,17)/t5?,6-,9-,10-/m0/s1
InChIKeyPFSVOFPHEFWERU-YMMBSWDISA-N
XLogP0.37
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.23
LogP ≤ 50.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'four_member_lactones', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The IUPAC name of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione (CID 25024401) is (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione.
What is the SMILES notation for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The canonical SMILES for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is CC(C)[C@H](O)[C@@]12NC(=O)C(C)[C@]1(C(F)(F)F)OC2=O.
What is the InChIKey of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
The InChIKey is PFSVOFPHEFWERU-YMMBSWDISA-N. The full InChI is InChI=1S/C11H14F3NO4/c1-4(2)6(16)9-8(18)19-10(9,11(12,13)14)5(3)7(17)15-9/h4-6,16H,1-3H3,(H,15,17)/t5?,6-,9-,10-/m0/s1.
What are the key properties of (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione?
(1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione has a molecular weight of 281.23 g/mol, XLogP of 0.37, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S)-1-[(1S)-1-hydroxy-2-methylpropyl]-4-methyl-5-(trifluoromethyl)-6-oxa-2-azabicyclo[3.2.0]heptane-3,7-dione is sourced from PubChem (CID 25024401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).