methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate

C9H13N3O3 — CID 79985473

IUPACmethyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate
SMILESCOC(=O)C1C(N)=NC(=O)N1CC1CC1
InChIInChI=1S/C9H13N3O3/c1-15-8(13)6-7(10)11-9(14)12(6)4-5-2-3-5/h5-6H,2-4H2,1H3,(H2,10,11,14)
InChIKeyQOMRVGCGYGTKQP-UHFFFAOYSA-N
MW211.22 g/mol
LogP-0.27
Rot. Bonds3

About methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate

methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate (PubChem CID 79985473) has the molecular formula C9H13N3O3 and a molecular weight of 211.22 g/mol. Its IUPAC name is methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate
PubChem CID79985473
Molecular FormulaC9H13N3O3
Molecular Weight211.22 g/mol
Exact Mass211.10
IUPAC Namemethyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate
SMILESCOC(=O)C1C(N)=NC(=O)N1CC1CC1
InChIInChI=1S/C9H13N3O3/c1-15-8(13)6-7(10)11-9(14)12(6)4-5-2-3-5/h5-6H,2-4H2,1H3,(H2,10,11,14)
InChIKeyQOMRVGCGYGTKQP-UHFFFAOYSA-N
XLogP-0.27
TPSA84.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 5-0.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate?
The IUPAC name of methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate (CID 79985473) is methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate.
What is the SMILES notation for methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate?
The canonical SMILES for methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate is COC(=O)C1C(N)=NC(=O)N1CC1CC1.
What is the InChIKey of methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate?
The InChIKey is QOMRVGCGYGTKQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O3/c1-15-8(13)6-7(10)11-9(14)12(6)4-5-2-3-5/h5-6H,2-4H2,1H3,(H2,10,11,14).
What are the key properties of methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate?
methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate has a molecular weight of 211.22 g/mol, XLogP of -0.27, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-(cyclopropylmethyl)-2-oxo-4H-imidazole-4-carboxylate is sourced from PubChem (CID 79985473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).