methyl 3-methoxycarbonylimino-2-methylbutanoate

C8H13NO4 — CID 56631593

IUPACmethyl 3-methoxycarbonylimino-2-methylbutanoate
SMILESCOC(=O)N=C(C)C(C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h5H,1-4H3
InChIKeyDCICILUVHWHQIM-UHFFFAOYSA-N
MW187.19 g/mol
LogP1.02
Rot. Bonds2

About methyl 3-methoxycarbonylimino-2-methylbutanoate

methyl 3-methoxycarbonylimino-2-methylbutanoate (PubChem CID 56631593) has the molecular formula C8H13NO4 and a molecular weight of 187.19 g/mol. Its IUPAC name is methyl 3-methoxycarbonylimino-2-methylbutanoate.

Molecular Properties

Compound Namemethyl 3-methoxycarbonylimino-2-methylbutanoate
PubChem CID56631593
Molecular FormulaC8H13NO4
Molecular Weight187.19 g/mol
Exact Mass187.08
IUPAC Namemethyl 3-methoxycarbonylimino-2-methylbutanoate
SMILESCOC(=O)N=C(C)C(C)C(=O)OC
InChIInChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h5H,1-4H3
InChIKeyDCICILUVHWHQIM-UHFFFAOYSA-N
XLogP1.02
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.19
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 3-methoxycarbonylimino-2-methylbutanoate?
The IUPAC name of methyl 3-methoxycarbonylimino-2-methylbutanoate (CID 56631593) is methyl 3-methoxycarbonylimino-2-methylbutanoate.
What is the SMILES notation for methyl 3-methoxycarbonylimino-2-methylbutanoate?
The canonical SMILES for methyl 3-methoxycarbonylimino-2-methylbutanoate is COC(=O)N=C(C)C(C)C(=O)OC.
What is the InChIKey of methyl 3-methoxycarbonylimino-2-methylbutanoate?
The InChIKey is DCICILUVHWHQIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO4/c1-5(7(10)12-3)6(2)9-8(11)13-4/h5H,1-4H3.
What are the key properties of methyl 3-methoxycarbonylimino-2-methylbutanoate?
methyl 3-methoxycarbonylimino-2-methylbutanoate has a molecular weight of 187.19 g/mol, XLogP of 1.02, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methoxycarbonylimino-2-methylbutanoate is sourced from PubChem (CID 56631593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).