methyl 2-methoxycarbonyliminopropanoate

C6H9NO4 — CID 57054474

IUPACmethyl 2-methoxycarbonyliminopropanoate
SMILESCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-4(5(8)10-2)7-6(9)11-3/h1-3H3
InChIKeyLPNWLEJCPHYYOR-UHFFFAOYSA-N
MW159.14 g/mol
LogP0.39
Rot. Bonds1

About methyl 2-methoxycarbonyliminopropanoate

methyl 2-methoxycarbonyliminopropanoate (PubChem CID 57054474) has the molecular formula C6H9NO4 and a molecular weight of 159.14 g/mol. Its IUPAC name is methyl 2-methoxycarbonyliminopropanoate.

Molecular Properties

Compound Namemethyl 2-methoxycarbonyliminopropanoate
PubChem CID57054474
Molecular FormulaC6H9NO4
Molecular Weight159.14 g/mol
Exact Mass159.05
IUPAC Namemethyl 2-methoxycarbonyliminopropanoate
SMILESCOC(=O)N=C(C)C(=O)OC
InChIInChI=1S/C6H9NO4/c1-4(5(8)10-2)7-6(9)11-3/h1-3H3
InChIKeyLPNWLEJCPHYYOR-UHFFFAOYSA-N
XLogP0.39
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.14
LogP ≤ 50.39
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

Methyl 2-methyliminopropanoate
CID 18322602
Ethyl 2-methyliminopropanoate
CID 20717755
Ethyl 2-ethoxycarbonyliminopropanoate
CID 56989318
Methyl 2-butoxycarbonyliminopropanoate
CID 56993207
Ethyl 2-methoxycarbonyliminopropanoate
CID 57060473
Methyl 2-ethoxycarbonyliminopropanoate
CID 57155556
2-Methoxycarbonyliminopropanoic acid
CID 57170397
Methyl 2-[(2-methylpropan-2-yl)oxycarbonylimino]propanoate
CID 57320849
(1-Methoxy-1-oxopropan-2-ylidene)-dimethylazanium
CID 90944405
Methyl 2-ethyliminopropanoate
CID 91459529
Ethane;methyl 2-methyliminopropanoate
CID 158274889
methyl (2Z)-3-acetyloxy-2-methoxycarbonyliminopropanoate
CID 10703969

Frequently Asked Questions

What is the IUPAC name of methyl 2-methoxycarbonyliminopropanoate?
The IUPAC name of methyl 2-methoxycarbonyliminopropanoate (CID 57054474) is methyl 2-methoxycarbonyliminopropanoate.
What is the SMILES notation for methyl 2-methoxycarbonyliminopropanoate?
The canonical SMILES for methyl 2-methoxycarbonyliminopropanoate is COC(=O)N=C(C)C(=O)OC.
What is the InChIKey of methyl 2-methoxycarbonyliminopropanoate?
The InChIKey is LPNWLEJCPHYYOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO4/c1-4(5(8)10-2)7-6(9)11-3/h1-3H3.
What are the key properties of methyl 2-methoxycarbonyliminopropanoate?
methyl 2-methoxycarbonyliminopropanoate has a molecular weight of 159.14 g/mol, XLogP of 0.39, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-methoxycarbonyliminopropanoate is sourced from PubChem (CID 57054474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).