dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

C17H21F2NO6 — CID 102503069

IUPACdimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12(10-6-8-11(18)9-7-10)17(19,13(21)24-4)14(22)25-5/h6-9,12H,1-5H3,(H,20,23)/t12-/m0/s1
InChIKeyBSAMHJMHLUIHER-LBPRGKRZSA-N
MW373.35 g/mol
LogP2.45
Rot. Bonds5

About dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate

dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (PubChem CID 102503069) has the molecular formula C17H21F2NO6 and a molecular weight of 373.35 g/mol. Its IUPAC name is dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
PubChem CID102503069
Molecular FormulaC17H21F2NO6
Molecular Weight373.35 g/mol
Exact Mass373.13
IUPAC Namedimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate
SMILESCOC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1
InChIInChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12(10-6-8-11(18)9-7-10)17(19,13(21)24-4)14(22)25-5/h6-9,12H,1-5H3,(H,20,23)/t12-/m0/s1
InChIKeyBSAMHJMHLUIHER-LBPRGKRZSA-N
XLogP2.45
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.35
LogP ≤ 52.45
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 dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The IUPAC name of dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate (CID 102503069) is dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate.
What is the SMILES notation for dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The canonical SMILES for dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is COC(=O)C(F)(C(=O)OC)[C@@H](NC(=O)OC(C)(C)C)c1ccc(F)cc1.
What is the InChIKey of dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
The InChIKey is BSAMHJMHLUIHER-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H21F2NO6/c1-16(2,3)26-15(23)20-12(10-6-8-11(18)9-7-10)17(19,13(21)24-4)14(22)25-5/h6-9,12H,1-5H3,(H,20,23)/t12-/m0/s1.
What are the key properties of dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate?
dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate has a molecular weight of 373.35 g/mol, XLogP of 2.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-fluoro-2-[(S)-(4-fluorophenyl)-[(2-methylpropan-2-yl)oxycarbonylamino]methyl]propanedioate is sourced from PubChem (CID 102503069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).