methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

C9H13F2NO4 — CID 10752337

IUPACmethyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)12-5(6(10)11)7(13)15-4/h6H,1-4H3/b12-5-
InChIKeyQHIHWRMAXFYBHV-XGICHPGQSA-N
MW237.20 g/mol
LogP1.80
Rot. Bonds2

About methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate

methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (PubChem CID 10752337) has the molecular formula C9H13F2NO4 and a molecular weight of 237.20 g/mol. Its IUPAC name is methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.

Molecular Properties

Compound Namemethyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
PubChem CID10752337
Molecular FormulaC9H13F2NO4
Molecular Weight237.20 g/mol
Exact Mass237.08
IUPAC Namemethyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
SMILESCOC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)F
InChIInChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)12-5(6(10)11)7(13)15-4/h6H,1-4H3/b12-5-
InChIKeyQHIHWRMAXFYBHV-XGICHPGQSA-N
XLogP1.80
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.20
LogP ≤ 51.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(tert-Butoxycarbonylimino)-3,3,3-trifluoropropanoic acid methyl ester
CID 2759830
Methyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706512
methyl (2Z)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 6197808
Ethyl 2-((tert-butoxycarbonyl)imino)-3,3,3-trifluoropropanoate
CID 5706451
2-tert-Butoxycarbonylimino-3,3,3-trifluoro-propionic acid ethyl ester
CID 2758811
Ethyl 2-[(tert-butoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 6387544
(2E)-3,3,3-trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 23088116
3,3,3-Trifluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoic acid
CID 151912976
Ethyl (2Z)-2-[(ethoxycarbonyl)imino]-3,3,3-trifluoropropanoate
CID 2758838
Propanoic acid, 2-[(ethoxycarbonyl)imino]-3,3,3-trifluoro-, methyl ester
CID 2759848
ethyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706456
methyl (2E)-2-ethoxycarbonylimino-3,3,3-trifluoropropanoate
CID 5706518

Frequently Asked Questions

What is the IUPAC name of methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The IUPAC name of methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate (CID 10752337) is methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate.
What is the SMILES notation for methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The canonical SMILES for methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is COC(=O)/C(=N\C(=O)OC(C)(C)C)C(F)F.
What is the InChIKey of methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
The InChIKey is QHIHWRMAXFYBHV-XGICHPGQSA-N. The full InChI is InChI=1S/C9H13F2NO4/c1-9(2,3)16-8(14)12-5(6(10)11)7(13)15-4/h6H,1-4H3/b12-5-.
What are the key properties of methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate?
methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate has a molecular weight of 237.20 g/mol, XLogP of 1.80, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2E)-3,3-difluoro-2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate is sourced from PubChem (CID 10752337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).