methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate

C17H19N3O5 — CID 141314134

IUPACmethyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)[nH]1)C(C)C
InChIInChI=1S/C17H19N3O5/c1-10(2)15(17(22)25-3)19-16(21)14-9-8-13(18-14)11-4-6-12(7-5-11)20(23)24/h4-10,15,18H,1-3H3,(H,19,21)
InChIKeyWGNCABOMFFJLIG-UHFFFAOYSA-N
MW345.36 g/mol
LogP2.52
Rot. Bonds6

About methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate

methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate (PubChem CID 141314134) has the molecular formula C17H19N3O5 and a molecular weight of 345.36 g/mol. Its IUPAC name is methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
PubChem CID141314134
Molecular FormulaC17H19N3O5
Molecular Weight345.36 g/mol
Exact Mass345.13
IUPAC Namemethyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate
SMILESCOC(=O)C(NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)[nH]1)C(C)C
InChIInChI=1S/C17H19N3O5/c1-10(2)15(17(22)25-3)19-16(21)14-9-8-13(18-14)11-4-6-12(7-5-11)20(23)24/h4-10,15,18H,1-3H3,(H,19,21)
InChIKeyWGNCABOMFFJLIG-UHFFFAOYSA-N
XLogP2.52
TPSA114.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.36
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

methyl (2R)-2-[(3,5-dinitrobenzoyl)amino]-3-methylbutanoate
CID 2305828
3-methyl-2-[(5-phenyl-1H-pyrrole-2-carbonyl)amino]butanoic acid
CID 119170464
methyl 2-[(3-chloro-5-nitrobenzoyl)amino]-3-methylbutanoate
CID 78993944
methyl (2S)-3-methyl-2-[(6-oxo-1H-pyridine-2-carbonyl)amino]butanoate
CID 114040338
methyl (2R)-2-[(4-methoxy-3-nitrobenzoyl)amino]-3-methylbutanoate
CID 40818518
methyl (2S)-3-methyl-2-[(3-methyl-4-nitrobenzoyl)amino]butanoate
CID 27895848
methyl (2R,3S)-2-[(3,5-dinitrobenzoyl)amino]-3-hydroxybutanoate
CID 11759213
methyl (2S)-2-(2,4-dinitroanilino)-3-methylbutanoate
CID 22295077
3-methyl-2-[(4-nitrobenzoyl)amino]butanoic acid
CID 3588676
dimethyl 2-[1-(4-nitrophenyl)ethyl]propanedioate
CID 19027104
methyl 2-[(3-amino-1H-pyrazole-5-carbonyl)amino]-3-methylbutanoate
CID 64525404
methyl 2-[(2-amino-5-methoxybenzoyl)amino]-3-methylbutanoate
CID 60954752

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate?
The IUPAC name of methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate (CID 141314134) is methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate?
The canonical SMILES for methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate is COC(=O)C(NC(=O)c1ccc(-c2ccc([N+](=O)[O-])cc2)[nH]1)C(C)C.
What is the InChIKey of methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate?
The InChIKey is WGNCABOMFFJLIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O5/c1-10(2)15(17(22)25-3)19-16(21)14-9-8-13(18-14)11-4-6-12(7-5-11)20(23)24/h4-10,15,18H,1-3H3,(H,19,21).
What are the key properties of methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate?
methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate has a molecular weight of 345.36 g/mol, XLogP of 2.52, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[[5-(4-nitrophenyl)-1H-pyrrole-2-carbonyl]amino]butanoate is sourced from PubChem (CID 141314134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).