3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid

C14H16N2O5 — CID 102775940

IUPAC3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C14H16N2O5/c1-8-4-3-5-10(16(20)21)11(8)13(17)15-7-6-9(2)12(15)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19)
InChIKeyVATIAZXBAPZASS-UHFFFAOYSA-N
MW292.29 g/mol
LogP1.84
Rot. Bonds3

About 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid

3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid (PubChem CID 102775940) has the molecular formula C14H16N2O5 and a molecular weight of 292.29 g/mol. Its IUPAC name is 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
PubChem CID102775940
Molecular FormulaC14H16N2O5
Molecular Weight292.29 g/mol
Exact Mass292.11
IUPAC Name3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid
SMILESCc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C)C1C(=O)O
InChIInChI=1S/C14H16N2O5/c1-8-4-3-5-10(16(20)21)11(8)13(17)15-7-6-9(2)12(15)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19)
InChIKeyVATIAZXBAPZASS-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

[2-(chloromethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63394257
(3-bromopiperidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 80661458
1-(2-chloro-6-nitrobenzoyl)-2-methylpyrrolidine-3-carboxylic acid
CID 79372268
[(3S)-3-hydroxypiperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 107224584
(3,4-dihydroxypyrrolidin-1-yl)-(2-methyl-6-nitrophenyl)methanone
CID 106671007
[2-(methylaminomethyl)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115316370
[2-(chloromethyl)azepan-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 116639174
[3-(methylamino)pyrrolidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 115300091
[4-(bromomethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 80677628
1-[(2-fluoro-3-nitrophenyl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 107350161
3-methyl-1-(3-methylbenzoyl)pyrrolidine-2-carboxylic acid
CID 102775649
[4-(1-aminoethyl)piperidin-1-yl]-(2-methyl-6-nitrophenyl)methanone
CID 63595851

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid (CID 102775940) is 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid is Cc1cccc([N+](=O)[O-])c1C(=O)N1CCC(C)C1C(=O)O.
What is the InChIKey of 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
The InChIKey is VATIAZXBAPZASS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O5/c1-8-4-3-5-10(16(20)21)11(8)13(17)15-7-6-9(2)12(15)14(18)19/h3-5,9,12H,6-7H2,1-2H3,(H,18,19).
What are the key properties of 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid?
3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-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 3-methyl-1-(2-methyl-6-nitrobenzoyl)pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102775940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).