methyl 3-imino-4-(methylcarbamoyloxy)butanoate

C7H12N2O4 — CID 54064192

IUPACmethyl 3-imino-4-(methylcarbamoyloxy)butanoate
SMILES[H]/N=C(\COC(=O)NC)CC(=O)OC
InChIInChI=1S/C7H12N2O4/c1-9-7(11)13-4-5(8)3-6(10)12-2/h8H,3-4H2,1-2H3,(H,9,11)/b8-5-
InChIKeyMBUMCPPLLHQCOD-YVMONPNESA-N
MW188.18 g/mol
LogP-0.07
Rot. Bonds4

About methyl 3-imino-4-(methylcarbamoyloxy)butanoate

methyl 3-imino-4-(methylcarbamoyloxy)butanoate (PubChem CID 54064192) has the molecular formula C7H12N2O4 and a molecular weight of 188.18 g/mol. Its IUPAC name is methyl 3-imino-4-(methylcarbamoyloxy)butanoate.

Molecular Properties

Compound Namemethyl 3-imino-4-(methylcarbamoyloxy)butanoate
PubChem CID54064192
Molecular FormulaC7H12N2O4
Molecular Weight188.18 g/mol
Exact Mass188.08
IUPAC Namemethyl 3-imino-4-(methylcarbamoyloxy)butanoate
SMILES[H]/N=C(\COC(=O)NC)CC(=O)OC
InChIInChI=1S/C7H12N2O4/c1-9-7(11)13-4-5(8)3-6(10)12-2/h8H,3-4H2,1-2H3,(H,9,11)/b8-5-
InChIKeyMBUMCPPLLHQCOD-YVMONPNESA-N
XLogP-0.07
TPSA88.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.18
LogP ≤ 5-0.07
H-Bond Donors ≤ 52
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 3-imino-4-(methylcarbamoyloxy)butanoate?
The IUPAC name of methyl 3-imino-4-(methylcarbamoyloxy)butanoate (CID 54064192) is methyl 3-imino-4-(methylcarbamoyloxy)butanoate.
What is the SMILES notation for methyl 3-imino-4-(methylcarbamoyloxy)butanoate?
The canonical SMILES for methyl 3-imino-4-(methylcarbamoyloxy)butanoate is [H]/N=C(\COC(=O)NC)CC(=O)OC.
What is the InChIKey of methyl 3-imino-4-(methylcarbamoyloxy)butanoate?
The InChIKey is MBUMCPPLLHQCOD-YVMONPNESA-N. The full InChI is InChI=1S/C7H12N2O4/c1-9-7(11)13-4-5(8)3-6(10)12-2/h8H,3-4H2,1-2H3,(H,9,11)/b8-5-.
What are the key properties of methyl 3-imino-4-(methylcarbamoyloxy)butanoate?
methyl 3-imino-4-(methylcarbamoyloxy)butanoate has a molecular weight of 188.18 g/mol, XLogP of -0.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-imino-4-(methylcarbamoyloxy)butanoate is sourced from PubChem (CID 54064192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).