4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

C12H15N3O5 — CID 63721518

IUPAC4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])n2C)CC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-7-5-14(6-8(7)12(17)18)11(16)9-3-4-10(13(9)2)15(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyJYNKCEOOXKSHSH-UHFFFAOYSA-N
MW281.27 g/mol
LogP0.73
Rot. Bonds3

About 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid

4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 63721518) has the molecular formula C12H15N3O5 and a molecular weight of 281.27 g/mol. Its IUPAC name is 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID63721518
Molecular FormulaC12H15N3O5
Molecular Weight281.27 g/mol
Exact Mass281.10
IUPAC Name4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCC1CN(C(=O)c2ccc([N+](=O)[O-])n2C)CC1C(=O)O
InChIInChI=1S/C12H15N3O5/c1-7-5-14(6-8(7)12(17)18)11(16)9-3-4-10(13(9)2)15(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18)
InChIKeyJYNKCEOOXKSHSH-UHFFFAOYSA-N
XLogP0.73
TPSA105.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.27
LogP ≤ 50.73
H-Bond Donors ≤ 51
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

2-[(1-Methyl-5-nitropyrrole-2-carbonyl)-(2,2,2-trifluoroethyl)amino]acetic acid
CID 78989756
3,3,3-Trifluoro-2-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]propanoic acid
CID 79791458
N-(2-hydroxyethyl)-1-methyl-5-nitro-N-(2,2,2-trifluoroethyl)pyrrole-2-carboxamide
CID 103915357
N-(2,2-difluoro-3-hydroxypropyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 104858297
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-1-methyl-5-nitropyrrole-2-carboxamide
CID 107482668
(3S,4S)-1-(5-nitro-1H-pyrrole-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950631
N,N-diethyl-1-methyl-5-nitropyrrole-2-carboxamide
CID 163836923
N-ethyl-1-methyl-5-nitropyrrole-2-carboxamide
CID 163838410
(1-Methyl-5-nitropyrrol-2-yl)-pyrrolidin-1-ylmethanone
CID 163856178
6-[(1-Methyl-5-nitropyrrole-2-carbonyl)amino]hexanoic acid
CID 28740704
(2R)-4-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 28740848
(2S)-4-methyl-2-[(1-methyl-5-nitropyrrole-2-carbonyl)amino]pentanoic acid
CID 28740850

Frequently Asked Questions

What is the IUPAC name of 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid (CID 63721518) is 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is CC1CN(C(=O)c2ccc([N+](=O)[O-])n2C)CC1C(=O)O.
What is the InChIKey of 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JYNKCEOOXKSHSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N3O5/c1-7-5-14(6-8(7)12(17)18)11(16)9-3-4-10(13(9)2)15(19)20/h3-4,7-8H,5-6H2,1-2H3,(H,17,18).
What are the key properties of 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid?
4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 281.27 g/mol, XLogP of 0.73, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-1-(1-methyl-5-nitropyrrole-2-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 63721518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).