methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate

C9H15N3O3 — CID 138388783

IUPACmethyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C1C(=O)OC
InChIInChI=1S/C9H15N3O3/c1-5(2)4-12-6(8(13)15-3)7(10)11-9(12)14/h5-6H,4H2,1-3H3,(H2,10,11,14)
InChIKeyQDANPBIXDMXGRB-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.19
Rot. Bonds3

About methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate

methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate (PubChem CID 138388783) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate
PubChem CID138388783
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Namemethyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate
SMILES[H]/N=C1\NC(=O)N(CC(C)C)C1C(=O)OC
InChIInChI=1S/C9H15N3O3/c1-5(2)4-12-6(8(13)15-3)7(10)11-9(12)14/h5-6H,4H2,1-3H3,(H2,10,11,14)
InChIKeyQDANPBIXDMXGRB-UHFFFAOYSA-N
XLogP0.19
TPSA82.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.19
H-Bond Donors ≤ 52
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 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate?
The IUPAC name of methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate (CID 138388783) is methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate.
What is the SMILES notation for methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate?
The canonical SMILES for methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate is [H]/N=C1\NC(=O)N(CC(C)C)C1C(=O)OC.
What is the InChIKey of methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate?
The InChIKey is QDANPBIXDMXGRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-5(2)4-12-6(8(13)15-3)7(10)11-9(12)14/h5-6H,4H2,1-3H3,(H2,10,11,14).
What are the key properties of methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate?
methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate has a molecular weight of 213.24 g/mol, XLogP of 0.19, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-imino-3-(2-methylpropyl)-2-oxoimidazolidine-4-carboxylate is sourced from PubChem (CID 138388783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).