ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate

C16H22F2N2O3 — CID 142466428

IUPACethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILES[H]/N=C(\OCC)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-5-22-14(19)13(20-15(21)23-16(2,3)4)8-10-6-11(17)9-12(18)7-10/h6-7,9,13,19H,5,8H2,1-4H3,(H,20,21)/b19-14-/t13-/m0/s1
InChIKeyZAHNPMDBGVEJCZ-ISNHLSKGSA-N
MW328.36 g/mol
LogP3.41
Rot. Bonds5

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

ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (PubChem CID 142466428) has the molecular formula C16H22F2N2O3 and a molecular weight of 328.36 g/mol. Its IUPAC name is ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.

Molecular Properties

Compound Nameethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
PubChem CID142466428
Molecular FormulaC16H22F2N2O3
Molecular Weight328.36 g/mol
Exact Mass328.16
IUPAC Nameethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate
SMILES[H]/N=C(\OCC)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H22F2N2O3/c1-5-22-14(19)13(20-15(21)23-16(2,3)4)8-10-6-11(17)9-12(18)7-10/h6-7,9,13,19H,5,8H2,1-4H3,(H,20,21)/b19-14-/t13-/m0/s1
InChIKeyZAHNPMDBGVEJCZ-ISNHLSKGSA-N
XLogP3.41
TPSA71.41 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.36
LogP ≤ 53.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The IUPAC name of ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate (CID 142466428) is ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate.
What is the SMILES notation for ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The canonical SMILES for ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate is [H]/N=C(\OCC)[C@H](Cc1cc(F)cc(F)c1)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
The InChIKey is ZAHNPMDBGVEJCZ-ISNHLSKGSA-N. The full InChI is InChI=1S/C16H22F2N2O3/c1-5-22-14(19)13(20-15(21)23-16(2,3)4)8-10-6-11(17)9-12(18)7-10/h6-7,9,13,19H,5,8H2,1-4H3,(H,20,21)/b19-14-/t13-/m0/s1.
What are the key properties of ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate?
ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate has a molecular weight of 328.36 g/mol, XLogP of 3.41, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-3-(3,5-difluorophenyl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanimidate is sourced from PubChem (CID 142466428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).