methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate

C10H15F2NO5 — CID 138613273

IUPACmethyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate
SMILESCOC(=O)N=CC(C(=O)OC)[C@@H](C)COC(F)F
InChIInChI=1S/C10H15F2NO5/c1-6(5-18-9(11)12)7(8(14)16-2)4-13-10(15)17-3/h4,6-7,9H,5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKZTAAHVXFWHZNH-PKPIPKONSA-N
MW267.23 g/mol
LogP1.49
Rot. Bonds6

About methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate

methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate (PubChem CID 138613273) has the molecular formula C10H15F2NO5 and a molecular weight of 267.23 g/mol. Its IUPAC name is methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate.

Molecular Properties

Compound Namemethyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate
PubChem CID138613273
Molecular FormulaC10H15F2NO5
Molecular Weight267.23 g/mol
Exact Mass267.09
IUPAC Namemethyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate
SMILESCOC(=O)N=CC(C(=O)OC)[C@@H](C)COC(F)F
InChIInChI=1S/C10H15F2NO5/c1-6(5-18-9(11)12)7(8(14)16-2)4-13-10(15)17-3/h4,6-7,9H,5H2,1-3H3/t6-,7?/m0/s1
InChIKeyKZTAAHVXFWHZNH-PKPIPKONSA-N
XLogP1.49
TPSA74.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.23
LogP ≤ 51.49
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)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate?
The IUPAC name of methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate (CID 138613273) is methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate.
What is the SMILES notation for methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate?
The canonical SMILES for methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate is COC(=O)N=CC(C(=O)OC)[C@@H](C)COC(F)F.
What is the InChIKey of methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate?
The InChIKey is KZTAAHVXFWHZNH-PKPIPKONSA-N. The full InChI is InChI=1S/C10H15F2NO5/c1-6(5-18-9(11)12)7(8(14)16-2)4-13-10(15)17-3/h4,6-7,9H,5H2,1-3H3/t6-,7?/m0/s1.
What are the key properties of methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate?
methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate has a molecular weight of 267.23 g/mol, XLogP of 1.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-4-(difluoromethoxy)-2-(methoxycarbonyliminomethyl)-3-methylbutanoate is sourced from PubChem (CID 138613273), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).