methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

C18H23F3N2O2 — CID 58631466

IUPACmethyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]1(N)CNCC(F)(F)F
InChIInChI=1S/C18H23F3N2O2/c1-25-16(24)12-3-2-11-7-14-4-5-15(8-13(11)6-12)17(14,22)9-23-10-18(19,20)21/h2-3,6,14-15,23H,4-5,7-10,22H2,1H3/t14-,15+,17-/m1/s1
InChIKeyOHZUPWHFFUBPCP-HLLBOEOZSA-N
MW356.39 g/mol
LogP2.45
Rot. Bonds4

About methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate

methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (PubChem CID 58631466) has the molecular formula C18H23F3N2O2 and a molecular weight of 356.39 g/mol. Its IUPAC name is methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.

Molecular Properties

Compound Namemethyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
PubChem CID58631466
Molecular FormulaC18H23F3N2O2
Molecular Weight356.39 g/mol
Exact Mass356.17
IUPAC Namemethyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]1(N)CNCC(F)(F)F
InChIInChI=1S/C18H23F3N2O2/c1-25-16(24)12-3-2-11-7-14-4-5-15(8-13(11)6-12)17(14,22)9-23-10-18(19,20)21/h2-3,6,14-15,23H,4-5,7-10,22H2,1H3/t14-,15+,17-/m1/s1
InChIKeyOHZUPWHFFUBPCP-HLLBOEOZSA-N
XLogP2.45
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.39
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The IUPAC name of methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate (CID 58631466) is methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate.
What is the SMILES notation for methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The canonical SMILES for methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is COC(=O)c1ccc2c(c1)C[C@@H]1CC[C@H](C2)[C@]1(N)CNCC(F)(F)F.
What is the InChIKey of methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
The InChIKey is OHZUPWHFFUBPCP-HLLBOEOZSA-N. The full InChI is InChI=1S/C18H23F3N2O2/c1-25-16(24)12-3-2-11-7-14-4-5-15(8-13(11)6-12)17(14,22)9-23-10-18(19,20)21/h2-3,6,14-15,23H,4-5,7-10,22H2,1H3/t14-,15+,17-/m1/s1.
What are the key properties of methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate?
methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate has a molecular weight of 356.39 g/mol, XLogP of 2.45, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (1S,10R,13R)-13-amino-13-[(2,2,2-trifluoroethylamino)methyl]tricyclo[8.2.1.03,8]trideca-3(8),4,6-triene-5-carboxylate is sourced from PubChem (CID 58631466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).