2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid

C14H16N2O5 — CID 79372032

IUPAC2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8-7-10(3-4-12(8)16(20)21)13(17)15-6-5-11(9(15)2)14(18)19/h3-4,7,9,11H,5-6H2,1-2H3,(H,18,19)
InChIKeyVHAYQEACMAOPKD-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.84
Rot. Bonds3

About 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid

2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid (PubChem CID 79372032) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
PubChem CID79372032
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid
SMILESCc1cc(C(=O)N2CCC(C(=O)O)C2C)ccc1[N+](=O)[O-]
InChIInChI=1S/C14H16N2O5/c1-8-7-10(3-4-12(8)16(20)21)13(17)15-6-5-11(9(15)2)14(18)19/h3-4,7,9,11H,5-6H2,1-2H3,(H,18,19)
InChIKeyVHAYQEACMAOPKD-UHFFFAOYSA-N
XLogP1.84
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.29
LogP ≤ 51.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(2R,3R)-1-(4-tert-butyl-3-nitrobenzoyl)-2-methylpiperidine-3-carboxylic acid
CID 122115004
(2S,3S)-2-methyl-1-[4-(4-methylpiperidin-1-yl)-3-nitrobenzoyl]piperidine-3-carboxylic acid
CID 122114674
1-(2-fluoro-5-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372033
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(4-hydroxypiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 9245657
1-(3,4-dichlorobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79364499
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
1-(2,3-dihydro-1H-indene-5-carbonyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79363618
[2-(chloromethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639277
[2-(bromomethyl)azepan-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 116639624
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl-(3-methyl-4-nitrophenyl)methanone
CID 102679498

Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid (CID 79372032) is 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid is Cc1cc(C(=O)N2CCC(C(=O)O)C2C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VHAYQEACMAOPKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-7-10(3-4-12(8)16(20)21)13(17)15-6-5-11(9(15)2)14(18)19/h3-4,7,9,11H,5-6H2,1-2H3,(H,18,19).
What are the key properties of 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid?
2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid has a molecular weight of 292.29 g/mol, XLogP of 1.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-(3-methyl-4-nitrobenzoyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 79372032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).