1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid

C13H16N2O5 — CID 102776506

IUPAC1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(N2CCC(C)C2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(12(8)13(16)17)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17)
InChIKeyBXFSEQLBINYGFA-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds4

About 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid

1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid (PubChem CID 102776506) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
PubChem CID102776506
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
SMILESCOc1cc(N2CCC(C)C2C(=O)O)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-8-5-6-14(12(8)13(16)17)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17)
InChIKeyBXFSEQLBINYGFA-UHFFFAOYSA-N
XLogP1.90
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.90
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

1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(3-cyano-4-nitrophenyl)-3-methylpiperidine-2-carboxylic acid
CID 107070169
tert-butyl N-[1-(3-methoxy-4-nitrophenyl)-2-methylpiperidin-4-yl]carbamate
CID 133395523
1-(3-methoxy-4-nitrophenyl)-2-methylpiperazine
CID 63671862
1-[(2R,5S)-4-(3-methoxy-4-nitrophenyl)-2,5-dimethylpiperazin-1-yl]ethanone
CID 68593304
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 63670398
1-(4-bromo-2-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776564
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
[(3S)-3-hydroxypyrrolidin-1-yl]-(3-methoxy-4-nitrophenyl)methanone
CID 103745555
1-(3-methoxy-4-nitrophenyl)-4-(trifluoromethyl)piperidine
CID 154791771
3-(3-methoxy-4-nitrophenyl)-3-azabicyclo[3.3.1]nonan-9-ol
CID 75374166

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid (CID 102776506) is 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid is COc1cc(N2CCC(C)C2C(=O)O)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
The InChIKey is BXFSEQLBINYGFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-8-5-6-14(12(8)13(16)17)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7-8,12H,5-6H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid?
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid has a molecular weight of 280.28 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102776506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).