ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate

C11H16N4O5 — CID 135408973

IUPACethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16)
InChIKeyWBBTYUYBRSPDFF-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.64
Rot. Bonds6

About ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate

ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate (PubChem CID 135408973) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
PubChem CID135408973
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Nameethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate
SMILESCCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C
InChIInChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16)
InChIKeyWBBTYUYBRSPDFF-UHFFFAOYSA-N
XLogP0.64
TPSA127.22 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[4-[hydroxy(oxido)amino]-1H-imidazole-5-carbonyl]amino]-3-methylbutanoate
CID 21142503
octyl 5-nitro-1H-imidazole-4-carboxylate
CID 135436097
ethyl 3,4-dihydroxy-4-(5-nitro-1H-imidazol-4-yl)butanoate
CID 171897193
ethyl (2S)-3-methyl-2-[(2-nitroacetyl)amino]butanoate
CID 15838992
N-[(E)-3-methylbut-2-enylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135714042
4-[(1,4-diethoxy-1,4-dioxobutan-2-yl)carbamoyl]-N-hydroxy-1H-imidazol-5-amine oxide
CID 21142504
methyl (4S)-5-[[(2S)-1-ethoxy-3-methyl-1-oxobutan-2-yl]carbamoyl]-2,6-dimethyl-4-(2-nitrophenyl)-1,4-dihydropyridine-3-carboxylate
CID 70466753
ethyl 2-[(4-nitro-1H-pyrrole-2-carbonyl)amino]propanoate
CID 61344417
ethyl (2R)-2-[[(4S)-2,6-dimethyl-5-methylsulfonyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carbonyl]amino]-3-methylbutanoate
CID 70466660
ethyl (2R)-2-[[(3S)-3-hydroxybutanoyl]amino]-3-methylbutanoate
CID 170194218
N-[1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 135539371
N-[(Z)-1-(4-fluorophenyl)ethylideneamino]-5-nitro-1H-imidazole-4-carboxamide
CID 136716126

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The IUPAC name of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate (CID 135408973) is ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate.
What is the SMILES notation for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The canonical SMILES for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate is CCOC(=O)C(NC(=O)c1nc[nH]c1[N+](=O)[O-])C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
The InChIKey is WBBTYUYBRSPDFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-4-20-11(17)7(6(2)3)14-10(16)8-9(15(18)19)13-5-12-8/h5-7H,4H2,1-3H3,(H,12,13)(H,14,16).
What are the key properties of ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate?
ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate has a molecular weight of 284.27 g/mol, XLogP of 0.64, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[(5-nitro-1H-imidazole-4-carbonyl)amino]butanoate is sourced from PubChem (CID 135408973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).