methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

C21H21F3N2O7S — CID 11103120

IUPACmethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O7S/c1-33-17(28)16(25-18(29)21(22,23)24)12-20-9-7-14(27)11-13(20)8-10-26(19(20)30)34(31,32)15-5-3-2-4-6-15/h2-7,9,13,16H,8,10-12H2,1H3,(H,25,29)/t13-,16?,20-/m0/s1
InChIKeyDGXWVOJOLVNVAC-SCGJFBFUSA-N
MW502.47 g/mol
LogP1.35
Rot. Bonds6

About methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate

methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (PubChem CID 11103120) has the molecular formula C21H21F3N2O7S and a molecular weight of 502.47 g/mol. Its IUPAC name is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.

Molecular Properties

Compound Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
PubChem CID11103120
Molecular FormulaC21H21F3N2O7S
Molecular Weight502.47 g/mol
Exact Mass502.10
IUPAC Namemethyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate
SMILESCOC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)NC(=O)C(F)(F)F
InChIInChI=1S/C21H21F3N2O7S/c1-33-17(28)16(25-18(29)21(22,23)24)12-20-9-7-14(27)11-13(20)8-10-26(19(20)30)34(31,32)15-5-3-2-4-6-15/h2-7,9,13,16H,8,10-12H2,1H3,(H,25,29)/t13-,16?,20-/m0/s1
InChIKeyDGXWVOJOLVNVAC-SCGJFBFUSA-N
XLogP1.35
TPSA126.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.47
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The IUPAC name of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate (CID 11103120) is methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate.
What is the SMILES notation for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The canonical SMILES for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is COC(=O)C(C[C@@]12C=CC(=O)C[C@@H]1CCN(S(=O)(=O)c1ccccc1)C2=O)NC(=O)C(F)(F)F.
What is the InChIKey of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
The InChIKey is DGXWVOJOLVNVAC-SCGJFBFUSA-N. The full InChI is InChI=1S/C21H21F3N2O7S/c1-33-17(28)16(25-18(29)21(22,23)24)12-20-9-7-14(27)11-13(20)8-10-26(19(20)30)34(31,32)15-5-3-2-4-6-15/h2-7,9,13,16H,8,10-12H2,1H3,(H,25,29)/t13-,16?,20-/m0/s1.
What are the key properties of methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate?
methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate has a molecular weight of 502.47 g/mol, XLogP of 1.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(4aS,8aS)-2-(benzenesulfonyl)-1,6-dioxo-3,4,4a,5-tetrahydroisoquinolin-8a-yl]-2-[(2,2,2-trifluoroacetyl)amino]propanoate is sourced from PubChem (CID 11103120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).