methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

C20H25F3N2O5 — CID 87720808

IUPACmethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25F3N2O5/c1-19(2,3)30-18(28)24-15(16(26)29-4)10-12-5-6-13-7-8-25(11-14(13)9-12)17(27)20(21,22)23/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,24,28)
InChIKeyGQZOYYWMGZBQKK-UHFFFAOYSA-N
MW430.42 g/mol
LogP2.74
Rot. Bonds4

About methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate

methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (PubChem CID 87720808) has the molecular formula C20H25F3N2O5 and a molecular weight of 430.42 g/mol. Its IUPAC name is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.

Molecular Properties

Compound Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
PubChem CID87720808
Molecular FormulaC20H25F3N2O5
Molecular Weight430.42 g/mol
Exact Mass430.17
IUPAC Namemethyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate
SMILESCOC(=O)C(Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)NC(=O)OC(C)(C)C
InChIInChI=1S/C20H25F3N2O5/c1-19(2,3)30-18(28)24-15(16(26)29-4)10-12-5-6-13-7-8-25(11-14(13)9-12)17(27)20(21,22)23/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,24,28)
InChIKeyGQZOYYWMGZBQKK-UHFFFAOYSA-N
XLogP2.74
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.42
LogP ≤ 52.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-(3,4-dihydro-2H-chromen-6-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 135238814
methyl 3-(4-ethylphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 74956667
(2R)-3-(2,3-dihydro-1H-inden-5-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 167742435
tert-butyl N-[(2S)-1-amino-3-[2-(4-fluorobenzoyl)-1,3-dihydroisoindol-5-yl]-1-oxopropan-2-yl]carbamate
CID 171048793
methyl 3-[1-(2-chlorobenzoyl)-3,4-dihydro-2H-quinolin-6-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 57065877
methyl 3-[1-(2,6-dichlorobenzoyl)-2,3-dihydroindol-5-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68842560
methyl 3-(3,4-dicyanophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 10980389
methyl (2S)-3-[4-[2-[13-[2-[4-[(2S)-3-methoxy-2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-oxopropyl]phenyl]ethyl]-1,9-diazatetracyclo[7.7.1.02,7.010,15]heptadeca-2(7),3,5,10(15),11,13-hexaen-5-yl]ethyl]phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 102588447
methyl (2S)-3-(3-fluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 11437949
methane;methyl 3-[4-(hydroxymethyl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 160811097
methyl 3-(4-hydroxy-3-methoxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 22571735
methyl 3-(3-bromo-4-hydroxyphenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 66719654

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The IUPAC name of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate (CID 87720808) is methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate.
What is the SMILES notation for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The canonical SMILES for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is COC(=O)C(Cc1ccc2c(c1)CN(C(=O)C(F)(F)F)CC2)NC(=O)OC(C)(C)C.
What is the InChIKey of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
The InChIKey is GQZOYYWMGZBQKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25F3N2O5/c1-19(2,3)30-18(28)24-15(16(26)29-4)10-12-5-6-13-7-8-25(11-14(13)9-12)17(27)20(21,22)23/h5-6,9,15H,7-8,10-11H2,1-4H3,(H,24,28).
What are the key properties of methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate?
methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate has a molecular weight of 430.42 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(2-methylpropan-2-yl)oxycarbonylamino]-3-[2-(2,2,2-trifluoroacetyl)-3,4-dihydro-1H-isoquinolin-7-yl]propanoate is sourced from PubChem (CID 87720808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).