ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

C20H25F2NO6 — CID 58936449

IUPACethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]([C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C20H25F2NO6/c1-5-27-17(24)14-10-16(28-18(14)25)15(23-19(26)29-20(2,3)4)8-11-6-12(21)9-13(22)7-11/h6-7,9,14-16H,5,8,10H2,1-4H3,(H,23,26)/t14?,15-,16-/m0/s1
InChIKeyDTRXSXJJFNBCRY-YVZMLIKISA-N
MW413.42 g/mol
LogP2.90
Rot. Bonds6

About ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate

ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (PubChem CID 58936449) has the molecular formula C20H25F2NO6 and a molecular weight of 413.42 g/mol. Its IUPAC name is ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.

Molecular Properties

Compound Nameethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
PubChem CID58936449
Molecular FormulaC20H25F2NO6
Molecular Weight413.42 g/mol
Exact Mass413.16
IUPAC Nameethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate
SMILESCCOC(=O)C1C[C@@H]([C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)OC1=O
InChIInChI=1S/C20H25F2NO6/c1-5-27-17(24)14-10-16(28-18(14)25)15(23-19(26)29-20(2,3)4)8-11-6-12(21)9-13(22)7-11/h6-7,9,14-16H,5,8,10H2,1-4H3,(H,23,26)/t14?,15-,16-/m0/s1
InChIKeyDTRXSXJJFNBCRY-YVZMLIKISA-N
XLogP2.90
TPSA90.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.42
LogP ≤ 52.90
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 ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The IUPAC name of ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate (CID 58936449) is ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate.
What is the SMILES notation for ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The canonical SMILES for ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is CCOC(=O)C1C[C@@H]([C@H](Cc2cc(F)cc(F)c2)NC(=O)OC(C)(C)C)OC1=O.
What is the InChIKey of ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
The InChIKey is DTRXSXJJFNBCRY-YVZMLIKISA-N. The full InChI is InChI=1S/C20H25F2NO6/c1-5-27-17(24)14-10-16(28-18(14)25)15(23-19(26)29-20(2,3)4)8-11-6-12(21)9-13(22)7-11/h6-7,9,14-16H,5,8,10H2,1-4H3,(H,23,26)/t14?,15-,16-/m0/s1.
What are the key properties of ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate?
ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate has a molecular weight of 413.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (5S)-5-[(1S)-2-(3,5-difluorophenyl)-1-[(2-methylpropan-2-yl)oxycarbonylamino]ethyl]-2-oxooxolane-3-carboxylate is sourced from PubChem (CID 58936449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).