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

C13H16N2O5 — CID 63670398

IUPAC1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(N2CCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(12(16)17)5-6-14(8-13)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyDBKZVWNWOBPPPR-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.90
Rot. Bonds4

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

1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 63670398) 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-3-carboxylic acid.

Molecular Properties

Compound Name1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID63670398
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCOc1cc(N2CCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C13H16N2O5/c1-13(12(16)17)5-6-14(8-13)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17)
InChIKeyDBKZVWNWOBPPPR-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)-3-methylpiperidine-3-carboxylic acid
CID 63670396
1-(3,4-dimethoxyphenyl)-3-methylpyrrolidine-3-carboxylic acid
CID 117013232
3-methyl-1-(3-nitrophenyl)pyrrolidine-3-carboxylic acid
CID 55166924
1-(3-methoxy-4-nitrophenyl)-2,5-dihydropyrrole
CID 175593834
3-methyl-1-(4-methyl-3-nitrophenyl)piperidine-3-carboxylic acid
CID 63135576
(3S)-1-(3-methoxy-4-nitrophenyl)pyrrolidin-3-ol
CID 71301761
1-(4-methoxy-2-nitrophenyl)-4-methylpiperidine-4-carboxylic acid
CID 63124556
4-(3-methoxy-4-nitrophenyl)-9-oxa-1-thia-4-azaspiro[5.5]undecane
CID 122138951
1-(3-methoxy-4-nitrophenyl)piperidine-2-carboxylic acid
CID 63670390
1-(3-iodo-4-nitrophenyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106150517
5-tert-butyl-9-(3-methoxy-4-nitrophenyl)-3,9-diazaspiro[5.5]undecane-3-carboxylic acid
CID 129094098
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-2-carboxylic acid
CID 102776506

Frequently Asked Questions

What is the IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid (CID 63670398) is 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid is COc1cc(N2CCC(C)(C(=O)O)C2)ccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is DBKZVWNWOBPPPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-13(12(16)17)5-6-14(8-13)9-3-4-10(15(18)19)11(7-9)20-2/h3-4,7H,5-6,8H2,1-2H3,(H,16,17).
What are the key properties of 1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylic acid?
1-(3-methoxy-4-nitrophenyl)-3-methylpyrrolidine-3-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-3-carboxylic acid is sourced from PubChem (CID 63670398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).