methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate

C9H13F2NO5 — CID 130415074

IUPACmethyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate
SMILESCOC(=O)N=CC(C(=O)OC)[C@@H](C)OC(F)F
InChIInChI=1S/C9H13F2NO5/c1-5(17-8(10)11)6(7(13)15-2)4-12-9(14)16-3/h4-6,8H,1-3H3/t5-,6?/m1/s1
InChIKeyLOYOWWCYOSIQGX-LWOQYNTDSA-N
MW253.20 g/mol
LogP1.24
Rot. Bonds5

About methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate

methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate (PubChem CID 130415074) has the molecular formula C9H13F2NO5 and a molecular weight of 253.20 g/mol. Its IUPAC name is methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate.

Molecular Properties

Compound Namemethyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate
PubChem CID130415074
Molecular FormulaC9H13F2NO5
Molecular Weight253.20 g/mol
Exact Mass253.08
IUPAC Namemethyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate
SMILESCOC(=O)N=CC(C(=O)OC)[C@@H](C)OC(F)F
InChIInChI=1S/C9H13F2NO5/c1-5(17-8(10)11)6(7(13)15-2)4-12-9(14)16-3/h4-6,8H,1-3H3/t5-,6?/m1/s1
InChIKeyLOYOWWCYOSIQGX-LWOQYNTDSA-N
XLogP1.24
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.20
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate?
The IUPAC name of methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate (CID 130415074) is methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate.
What is the SMILES notation for methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate?
The canonical SMILES for methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate is COC(=O)N=CC(C(=O)OC)[C@@H](C)OC(F)F.
What is the InChIKey of methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate?
The InChIKey is LOYOWWCYOSIQGX-LWOQYNTDSA-N. The full InChI is InChI=1S/C9H13F2NO5/c1-5(17-8(10)11)6(7(13)15-2)4-12-9(14)16-3/h4-6,8H,1-3H3/t5-,6?/m1/s1.
What are the key properties of methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate?
methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate has a molecular weight of 253.20 g/mol, XLogP of 1.24, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)butanoate is sourced from PubChem (CID 130415074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).