ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

C17H21F3N2O4 — CID 10126361

IUPACethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)OC)C[C@H]1CC
InChIInChI=1S/C17H21F3N2O4/c1-4-11-9-13(21-15(23)25-3)12-8-10(17(18,19)20)6-7-14(12)22(11)16(24)26-5-2/h6-8,11,13H,4-5,9H2,1-3H3,(H,21,23)/t11-,13+/m1/s1
InChIKeySEYVRRKNFKPZAE-YPMHNXCESA-N
MW374.36 g/mol
LogP4.25
Rot. Bonds3

About ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate

ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (PubChem CID 10126361) has the molecular formula C17H21F3N2O4 and a molecular weight of 374.36 g/mol. Its IUPAC name is ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.

Molecular Properties

Compound Nameethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
PubChem CID10126361
Molecular FormulaC17H21F3N2O4
Molecular Weight374.36 g/mol
Exact Mass374.15
IUPAC Nameethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
SMILESCCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)OC)C[C@H]1CC
InChIInChI=1S/C17H21F3N2O4/c1-4-11-9-13(21-15(23)25-3)12-8-10(17(18,19)20)6-7-14(12)22(11)16(24)26-5-2/h6-8,11,13H,4-5,9H2,1-3H3,(H,21,23)/t11-,13+/m1/s1
InChIKeySEYVRRKNFKPZAE-YPMHNXCESA-N
XLogP4.25
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.36
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The IUPAC name of ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate (CID 10126361) is ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate.
What is the SMILES notation for ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The canonical SMILES for ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is CCOC(=O)N1c2ccc(C(F)(F)F)cc2[C@@H](NC(=O)OC)C[C@H]1CC.
What is the InChIKey of ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
The InChIKey is SEYVRRKNFKPZAE-YPMHNXCESA-N. The full InChI is InChI=1S/C17H21F3N2O4/c1-4-11-9-13(21-15(23)25-3)12-8-10(17(18,19)20)6-7-14(12)22(11)16(24)26-5-2/h6-8,11,13H,4-5,9H2,1-3H3,(H,21,23)/t11-,13+/m1/s1.
What are the key properties of ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate?
ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate has a molecular weight of 374.36 g/mol, XLogP of 4.25, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,4S)-2-ethyl-4-(methoxycarbonylamino)-6-(trifluoromethyl)-3,4-dihydro-2H-quinoline-1-carboxylate is sourced from PubChem (CID 10126361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).