diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate

C20H26F3NO6 — CID 101431703

IUPACdiethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO6/c1-6-28-16(25)14(17(26)29-7-2)15(24-18(27)30-19(3,4)5)12-8-10-13(11-9-12)20(21,22)23/h8-11,14-15H,6-7H2,1-5H3,(H,24,27)/t15-/m1/s1
InChIKeyGWRPCEICOSSAMN-OAHLLOKOSA-N
MW433.42 g/mol
LogP4.01
Rot. Bonds7

About diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate

diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate (PubChem CID 101431703) has the molecular formula C20H26F3NO6 and a molecular weight of 433.42 g/mol. Its IUPAC name is diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
PubChem CID101431703
Molecular FormulaC20H26F3NO6
Molecular Weight433.42 g/mol
Exact Mass433.17
IUPAC Namediethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1
InChIInChI=1S/C20H26F3NO6/c1-6-28-16(25)14(17(26)29-7-2)15(24-18(27)30-19(3,4)5)12-8-10-13(11-9-12)20(21,22)23/h8-11,14-15H,6-7H2,1-5H3,(H,24,27)/t15-/m1/s1
InChIKeyGWRPCEICOSSAMN-OAHLLOKOSA-N
XLogP4.01
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The IUPAC name of diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate (CID 101431703) is diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate.
What is the SMILES notation for diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The canonical SMILES for diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate is CCOC(=O)C(C(=O)OCC)[C@H](NC(=O)OC(C)(C)C)c1ccc(C(F)(F)F)cc1.
What is the InChIKey of diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
The InChIKey is GWRPCEICOSSAMN-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H26F3NO6/c1-6-28-16(25)14(17(26)29-7-2)15(24-18(27)30-19(3,4)5)12-8-10-13(11-9-12)20(21,22)23/h8-11,14-15H,6-7H2,1-5H3,(H,24,27)/t15-/m1/s1.
What are the key properties of diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate?
diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate has a molecular weight of 433.42 g/mol, XLogP of 4.01, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(S)-[(2-methylpropan-2-yl)oxycarbonylamino]-[4-(trifluoromethyl)phenyl]methyl]propanedioate is sourced from PubChem (CID 101431703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).