tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate

C23H25F3N2O4 — CID 178034326

IUPACtert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C23H25F3N2O4/c1-14(15-8-6-5-7-9-15)28-19-13-17(31-23(24,25)26)11-10-16(19)12-18(20(28)29)27-21(30)32-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,27,30)/t14-,18+/m0/s1
InChIKeyFWUJCEJYQQRMMW-KBXCAEBGSA-N
MW450.46 g/mol
LogP5.13
Rot. Bonds4

About tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate

tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate (PubChem CID 178034326) has the molecular formula C23H25F3N2O4 and a molecular weight of 450.46 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
PubChem CID178034326
Molecular FormulaC23H25F3N2O4
Molecular Weight450.46 g/mol
Exact Mass450.18
IUPAC Nametert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate
SMILESC[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(OC(F)(F)F)cc21
InChIInChI=1S/C23H25F3N2O4/c1-14(15-8-6-5-7-9-15)28-19-13-17(31-23(24,25)26)11-10-16(19)12-18(20(28)29)27-21(30)32-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,27,30)/t14-,18+/m0/s1
InChIKeyFWUJCEJYQQRMMW-KBXCAEBGSA-N
XLogP5.13
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.46
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(3R)-7-cyano-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034140
tert-butyl N-[(3R)-7-nitro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034199
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-(3-phenoxyphenyl)ethyl]-3,4-dihydroquinolin-3-yl]carbamate
CID 178034272
tert-butyl N-[(3R)-1-[(1S)-1-(3-chlorophenyl)ethyl]-7-methylsulfonyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 178034442
[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethyl)-3,4-dihydro-1,6-naphthyridin-3-yl]urea
CID 178034557
[(3R)-7-chloro-2-oxo-1-[(1R)-1-[3-(trifluoromethyl)phenyl]ethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034334
tert-butyl N-[(3S)-1-methyl-2-oxo-3,4-dihydroquinolin-3-yl]carbamate
CID 22868946
tert-butyl N-[(3R)-8-chloro-2-oxo-1-[(1S)-1-[2-(trifluoromethyl)phenyl]ethyl]-4,5-dihydro-3H-1-benzazepin-3-yl]carbamate
CID 178034453
[(3R)-6-fluoro-2-oxo-1-[(1S)-1-phenylethyl]-3,4-dihydroquinolin-3-yl]urea
CID 178034082
tert-butyl [(3S)-7-methyl-3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl] carbonate
CID 53254437
tert-butyl N-[4-(fluoromethyl)-2-oxo-1-(1-phenylethyl)pyrrolidin-3-yl]carbamate
CID 18762932
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]-2-oxo-3,4-dihydroquinolin-1-yl]benzoic acid
CID 170679933

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate (CID 178034326) is tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate is C[C@@H](c1ccccc1)N1C(=O)[C@H](NC(=O)OC(C)(C)C)Cc2ccc(OC(F)(F)F)cc21.
What is the InChIKey of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate?
The InChIKey is FWUJCEJYQQRMMW-KBXCAEBGSA-N. The full InChI is InChI=1S/C23H25F3N2O4/c1-14(15-8-6-5-7-9-15)28-19-13-17(31-23(24,25)26)11-10-16(19)12-18(20(28)29)27-21(30)32-22(2,3)4/h5-11,13-14,18H,12H2,1-4H3,(H,27,30)/t14-,18+/m0/s1.
What are the key properties of tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate?
tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate has a molecular weight of 450.46 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-oxo-1-[(1S)-1-phenylethyl]-7-(trifluoromethoxy)-3,4-dihydroquinolin-3-yl]carbamate is sourced from PubChem (CID 178034326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).