methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate

C15H17F3N2O3 — CID 59188236

IUPACmethyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate
SMILESCC[C@H]1C[C@@H](C(=O)NC(=O)OC)c2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C15H17F3N2O3/c1-3-8-7-10(13(21)20-14(22)23-2)9-5-4-6-11(12(9)19-8)15(16,17)18/h4-6,8,10,19H,3,7H2,1-2H3,(H,20,21,22)/t8-,10+/m0/s1
InChIKeyLOUOTGZEPDZODN-WCBMZHEXSA-N
MW330.31 g/mol
LogP3.27
Rot. Bonds2

About methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate

methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate (PubChem CID 59188236) has the molecular formula C15H17F3N2O3 and a molecular weight of 330.31 g/mol. Its IUPAC name is methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate.

Molecular Properties

Compound Namemethyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate
PubChem CID59188236
Molecular FormulaC15H17F3N2O3
Molecular Weight330.31 g/mol
Exact Mass330.12
IUPAC Namemethyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate
SMILESCC[C@H]1C[C@@H](C(=O)NC(=O)OC)c2cccc(C(F)(F)F)c2N1
InChIInChI=1S/C15H17F3N2O3/c1-3-8-7-10(13(21)20-14(22)23-2)9-5-4-6-11(12(9)19-8)15(16,17)18/h4-6,8,10,19H,3,7H2,1-2H3,(H,20,21,22)/t8-,10+/m0/s1
InChIKeyLOUOTGZEPDZODN-WCBMZHEXSA-N
XLogP3.27
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate?
The IUPAC name of methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate (CID 59188236) is methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate.
What is the SMILES notation for methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate?
The canonical SMILES for methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate is CC[C@H]1C[C@@H](C(=O)NC(=O)OC)c2cccc(C(F)(F)F)c2N1.
What is the InChIKey of methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate?
The InChIKey is LOUOTGZEPDZODN-WCBMZHEXSA-N. The full InChI is InChI=1S/C15H17F3N2O3/c1-3-8-7-10(13(21)20-14(22)23-2)9-5-4-6-11(12(9)19-8)15(16,17)18/h4-6,8,10,19H,3,7H2,1-2H3,(H,20,21,22)/t8-,10+/m0/s1.
What are the key properties of methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate?
methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate has a molecular weight of 330.31 g/mol, XLogP of 3.27, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(2S,4R)-2-ethyl-8-(trifluoromethyl)-1,2,3,4-tetrahydroquinoline-4-carbonyl]carbamate is sourced from PubChem (CID 59188236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).