methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate

C18H23F3N2O4 — CID 118163503

IUPACmethyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,18(19,20)21)27-16(25)23-13-6-5-12-8-11(4-7-15(24)26-3)10-22-14(12)9-13/h5-6,9,11,22H,4,7-8,10H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyRSJBHKAFZJCUPH-LLVKDONJSA-N
MW388.39 g/mol
LogP4.11
Rot. Bonds5

About methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate

methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate (PubChem CID 118163503) has the molecular formula C18H23F3N2O4 and a molecular weight of 388.39 g/mol. Its IUPAC name is methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate.

Molecular Properties

Compound Namemethyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate
PubChem CID118163503
Molecular FormulaC18H23F3N2O4
Molecular Weight388.39 g/mol
Exact Mass388.16
IUPAC Namemethyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate
SMILESCOC(=O)CC[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2C1
InChIInChI=1S/C18H23F3N2O4/c1-17(2,18(19,20)21)27-16(25)23-13-6-5-12-8-11(4-7-15(24)26-3)10-22-14(12)9-13/h5-6,9,11,22H,4,7-8,10H2,1-3H3,(H,23,25)/t11-/m1/s1
InChIKeyRSJBHKAFZJCUPH-LLVKDONJSA-N
XLogP4.11
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.39
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-[7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoic acid
CID 118163414
2-cyclopropyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoic acid
CID 131990525
ethyl (2R)-2-methyl-3-[(2S)-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-3,4-dihydro-2H-1,4-benzoxazin-2-yl]propanoate
CID 118191640
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(3-chloro-1-ethylpyrazol-4-yl)sulfonyl-3-(3-hydroxybut-3-enyl)-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 144873548
methyl 3-[(2S)-4-benzyl-8-fluoro-6-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-2,3-dihydro-1,4-benzoxazin-2-yl]propanoate
CID 118169297
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[2-(3-amino-2,2-dimethylbutyl)-3-methyl-3,4-dihydro-2H-1,4-benzoxazin-6-yl]carbamate
CID 123632441
methyl 3-[(2S)-6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]-1,2,3,4-tetrahydronaphthalen-2-yl]propanoate
CID 159363969
tert-butyl N-[4-acetamido-3-(trifluoromethyl)phenyl]carbamate
CID 56827231
methyl 3-(6-amino-1,2,3,4-tetrahydronaphthalen-2-yl)propanoate
CID 146904736
tert-butyl N-(3-bicyclo[4.2.0]octa-1(6),2,4-trienyl)carbamate
CID 134368267
tert-butyl N-(2,3-dihydro-1H-isoindol-5-yl)carbamate
CID 67369231
molecular hydrogen;(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(3S)-1-(4-fluorophenyl)sulfonyl-3-[[1-(1-propan-2-ylazetidin-3-yl)ethenylamino]methyl]-3,4-dihydro-2H-quinolin-7-yl]carbamate
CID 144873152

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate?
The IUPAC name of methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate (CID 118163503) is methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate.
What is the SMILES notation for methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate?
The canonical SMILES for methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate is COC(=O)CC[C@H]1CNc2cc(NC(=O)OC(C)(C)C(F)(F)F)ccc2C1.
What is the InChIKey of methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate?
The InChIKey is RSJBHKAFZJCUPH-LLVKDONJSA-N. The full InChI is InChI=1S/C18H23F3N2O4/c1-17(2,18(19,20)21)27-16(25)23-13-6-5-12-8-11(4-7-15(24)26-3)10-22-14(12)9-13/h5-6,9,11,22H,4,7-8,10H2,1-3H3,(H,23,25)/t11-/m1/s1.
What are the key properties of methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate?
methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate has a molecular weight of 388.39 g/mol, XLogP of 4.11, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3R)-7-[(1,1,1-trifluoro-2-methylpropan-2-yl)oxycarbonylamino]-1,2,3,4-tetrahydroquinolin-3-yl]propanoate is sourced from PubChem (CID 118163503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).