(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

C13H18F3NO2 — CID 906547

IUPAC(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@@]12CC[C@H]3C[C@]1(C(=O)NCC(F)(F)F)OC[C@]32C
InChIInChI=1S/C13H18F3NO2/c1-10-7-19-12(9(18)17-6-13(14,15)16)5-8(10)3-4-11(10,12)2/h8H,3-7H2,1-2H3,(H,17,18)/t8-,10+,11-,12+/m0/s1
InChIKeyNOPWOZZLZKHIRI-ZDDJMSTPSA-N
MW277.29 g/mol
LogP2.26
Rot. Bonds2

About (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide

(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (PubChem CID 906547) has the molecular formula C13H18F3NO2 and a molecular weight of 277.29 g/mol. Its IUPAC name is (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.

Molecular Properties

Compound Name(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
PubChem CID906547
Molecular FormulaC13H18F3NO2
Molecular Weight277.29 g/mol
Exact Mass277.13
IUPAC Name(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide
SMILESC[C@@]12CC[C@H]3C[C@]1(C(=O)NCC(F)(F)F)OC[C@]32C
InChIInChI=1S/C13H18F3NO2/c1-10-7-19-12(9(18)17-6-13(14,15)16)5-8(10)3-4-11(10,12)2/h8H,3-7H2,1-2H3,(H,17,18)/t8-,10+,11-,12+/m0/s1
InChIKeyNOPWOZZLZKHIRI-ZDDJMSTPSA-N
XLogP2.26
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.29
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The IUPAC name of (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide (CID 906547) is (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide.
What is the SMILES notation for (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The canonical SMILES for (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is C[C@@]12CC[C@H]3C[C@]1(C(=O)NCC(F)(F)F)OC[C@]32C.
What is the InChIKey of (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
The InChIKey is NOPWOZZLZKHIRI-ZDDJMSTPSA-N. The full InChI is InChI=1S/C13H18F3NO2/c1-10-7-19-12(9(18)17-6-13(14,15)16)5-8(10)3-4-11(10,12)2/h8H,3-7H2,1-2H3,(H,17,18)/t8-,10+,11-,12+/m0/s1.
What are the key properties of (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide?
(1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide has a molecular weight of 277.29 g/mol, XLogP of 2.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,3S,6R,7S)-6,7-dimethyl-N-(2,2,2-trifluoroethyl)-4-oxatricyclo[4.3.0.03,7]nonane-3-carboxamide is sourced from PubChem (CID 906547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).