4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid

C11H15N3O6 — CID 62479993

IUPAC4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-13-6-7(14(18)19)5-9(13)10(15)12-8(11(16)17)3-4-20-2/h5-6,8H,3-4H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyFMXOJNWNNNZMPJ-UHFFFAOYSA-N
MW285.26 g/mol
LogP0.15
Rot. Bonds7

About 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid

4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (PubChem CID 62479993) has the molecular formula C11H15N3O6 and a molecular weight of 285.26 g/mol. Its IUPAC name is 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.

Molecular Properties

Compound Name4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
PubChem CID62479993
Molecular FormulaC11H15N3O6
Molecular Weight285.26 g/mol
Exact Mass285.10
IUPAC Name4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
SMILESCOCCC(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O
InChIInChI=1S/C11H15N3O6/c1-13-6-7(14(18)19)5-9(13)10(15)12-8(11(16)17)3-4-20-2/h5-6,8H,3-4H2,1-2H3,(H,12,15)(H,16,17)
InChIKeyFMXOJNWNNNZMPJ-UHFFFAOYSA-N
XLogP0.15
TPSA123.70 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.26
LogP ≤ 50.15
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

4-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid
CID 61244553
3-hydroxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 43208897
N-(1-bromo-3-methoxypropan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 106184509
methyl 2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]propanoate
CID 60701979
(2S)-3-methyl-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 61173781
2-[(4-nitro-1-propan-2-ylpyrrole-2-carbonyl)amino]pentanoic acid
CID 43640230
(2S)-3-hydroxy-2-[(4-nitro-1-propylpyrrole-2-carbonyl)amino]propanoic acid
CID 61153534
N-(1-iodo-3-methylbutan-2-yl)-1-methyl-4-nitropyrrole-2-carboxamide
CID 114010018
(2R)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820741
(2S)-2-[(4-chloro-1-methylpyrrole-2-carbonyl)amino]-5-methoxy-5-oxopentanoic acid
CID 107820326
4-methoxy-2-[(5-nitrothiophene-3-carbonyl)amino]butanoic acid
CID 62479844
N-[(1R)-1,2-diphenylethyl]-1-methyl-4-nitropyrrole-2-carboxamide
CID 32914872

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The IUPAC name of 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid (CID 62479993) is 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid.
What is the SMILES notation for 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The canonical SMILES for 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is COCCC(NC(=O)c1cc([N+](=O)[O-])cn1C)C(=O)O.
What is the InChIKey of 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
The InChIKey is FMXOJNWNNNZMPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N3O6/c1-13-6-7(14(18)19)5-9(13)10(15)12-8(11(16)17)3-4-20-2/h5-6,8H,3-4H2,1-2H3,(H,12,15)(H,16,17).
What are the key properties of 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid?
4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid has a molecular weight of 285.26 g/mol, XLogP of 0.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-2-[(1-methyl-4-nitropyrrole-2-carbonyl)amino]butanoic acid is sourced from PubChem (CID 62479993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).