ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

C18H23F3N2O3 — CID 126609730

IUPACethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCC[C@@H](C(F)(F)F)C2)nc2c1CCOCC2
InChIInChI=1S/C18H23F3N2O3/c1-2-26-17(24)14-10-16(22-15-6-9-25-8-5-13(14)15)23-7-3-4-12(11-23)18(19,20)21/h10,12H,2-9,11H2,1H3/t12-/m1/s1
InChIKeyOZTDUUBWURMHIV-GFCCVEGCSA-N
MW372.39 g/mol
LogP3.15
Rot. Bonds3

About ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate

ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (PubChem CID 126609730) has the molecular formula C18H23F3N2O3 and a molecular weight of 372.39 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
PubChem CID126609730
Molecular FormulaC18H23F3N2O3
Molecular Weight372.39 g/mol
Exact Mass372.17
IUPAC Nameethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(N2CCC[C@@H](C(F)(F)F)C2)nc2c1CCOCC2
InChIInChI=1S/C18H23F3N2O3/c1-2-26-17(24)14-10-16(22-15-6-9-25-8-5-13(14)15)23-7-3-4-12(11-23)18(19,20)21/h10,12H,2-9,11H2,1H3/t12-/m1/s1
InChIKeyOZTDUUBWURMHIV-GFCCVEGCSA-N
XLogP3.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate (CID 126609730) is ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is CCOC(=O)c1cc(N2CCC[C@@H](C(F)(F)F)C2)nc2c1CCOCC2.
What is the InChIKey of ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
The InChIKey is OZTDUUBWURMHIV-GFCCVEGCSA-N. The full InChI is InChI=1S/C18H23F3N2O3/c1-2-26-17(24)14-10-16(22-15-6-9-25-8-5-13(14)15)23-7-3-4-12(11-23)18(19,20)21/h10,12H,2-9,11H2,1H3/t12-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate?
ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate has a molecular weight of 372.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-(trifluoromethyl)piperidin-1-yl]-5,6,8,9-tetrahydrooxepino[4,5-b]pyridine-4-carboxylate is sourced from PubChem (CID 126609730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).