methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

C18H20F3NO3 — CID 87408289

IUPACmethyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(C)CCN(C(=O)C(F)(F)F)C(C2)[C@H]1C
InChIInChI=1S/C18H20F3NO3/c1-10-14-9-11-4-5-12(15(23)25-3)8-13(11)17(10,2)6-7-22(14)16(24)18(19,20)21/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-,14?,17?/m1/s1
InChIKeyHPGZFPTULHSWTR-HNBWNOTISA-N
MW355.36 g/mol
LogP3.09
Rot. Bonds1

About methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate

methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (PubChem CID 87408289) has the molecular formula C18H20F3NO3 and a molecular weight of 355.36 g/mol. Its IUPAC name is methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.

Molecular Properties

Compound Namemethyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
PubChem CID87408289
Molecular FormulaC18H20F3NO3
Molecular Weight355.36 g/mol
Exact Mass355.14
IUPAC Namemethyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C1(C)CCN(C(=O)C(F)(F)F)C(C2)[C@H]1C
InChIInChI=1S/C18H20F3NO3/c1-10-14-9-11-4-5-12(15(23)25-3)8-13(11)17(10,2)6-7-22(14)16(24)18(19,20)21/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-,14?,17?/m1/s1
InChIKeyHPGZFPTULHSWTR-HNBWNOTISA-N
XLogP3.09
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.36
LogP ≤ 53.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The IUPAC name of methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate (CID 87408289) is methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate.
What is the SMILES notation for methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The canonical SMILES for methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is COC(=O)c1ccc2c(c1)C1(C)CCN(C(=O)C(F)(F)F)C(C2)[C@H]1C.
What is the InChIKey of methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
The InChIKey is HPGZFPTULHSWTR-HNBWNOTISA-N. The full InChI is InChI=1S/C18H20F3NO3/c1-10-14-9-11-4-5-12(15(23)25-3)8-13(11)17(10,2)6-7-22(14)16(24)18(19,20)21/h4-5,8,10,14H,6-7,9H2,1-3H3/t10-,14?,17?/m1/s1.
What are the key properties of methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate?
methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate has a molecular weight of 355.36 g/mol, XLogP of 3.09, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (13S)-1,13-dimethyl-10-(2,2,2-trifluoroacetyl)-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-4-carboxylate is sourced from PubChem (CID 87408289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).