1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid

C13H15FN2O5 — CID 103591112

IUPAC1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2cc(C)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O5/c1-7-3-10(11(16(19)20)5-9(7)14)15-6-8(21-2)4-12(15)13(17)18/h3,5,8,12H,4,6H2,1-2H3,(H,17,18)
InChIKeyFEWGAQSHEWGXHZ-UHFFFAOYSA-N
MW298.27 g/mol
LogP1.72
Rot. Bonds4

About 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid

1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid (PubChem CID 103591112) has the molecular formula C13H15FN2O5 and a molecular weight of 298.27 g/mol. Its IUPAC name is 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid
PubChem CID103591112
Molecular FormulaC13H15FN2O5
Molecular Weight298.27 g/mol
Exact Mass298.10
IUPAC Name1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid
SMILESCOC1CC(C(=O)O)N(c2cc(C)c(F)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H15FN2O5/c1-7-3-10(11(16(19)20)5-9(7)14)15-6-8(21-2)4-12(15)13(17)18/h3,5,8,12H,4,6H2,1-2H3,(H,17,18)
InChIKeyFEWGAQSHEWGXHZ-UHFFFAOYSA-N
XLogP1.72
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.27
LogP ≤ 51.72
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

methyl 1-(4-fluoro-5-methyl-2-nitrophenyl)piperidine-4-carboxylate
CID 103594323
1-[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]ethanone
CID 103591260
1-(2-cyano-4-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 107926584
4-methoxy-1-(6-nitro-3-pyridinyl)pyrrolidine-2-carboxylic acid
CID 43188359
(3R)-1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperazine
CID 103594274
1-(2-carbamoyl-5-methylphenyl)-4-methoxypyrrolidine-2-carboxylic acid
CID 62308087
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-2-yl]methanamine
CID 103594248
1-(4-fluoro-5-methyl-2-nitrophenyl)-3-methylpiperidin-4-amine
CID 103594229
[1-(4-fluoro-5-methyl-2-nitrophenyl)pyrrolidin-3-yl]methanamine
CID 103594143
[1-(4-fluoro-5-methyl-2-nitrophenyl)piperidin-4-yl]methanamine
CID 103594139
5-(3,5-dimethylpiperidin-1-yl)-2-fluoro-4-nitrobenzoic acid
CID 104699587
1-(5-chloro-2-nitrophenyl)-4-methylpiperidine-2-carboxylic acid
CID 114422384

Frequently Asked Questions

What is the IUPAC name of 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The IUPAC name of 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid (CID 103591112) is 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid.
What is the SMILES notation for 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The canonical SMILES for 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid is COC1CC(C(=O)O)N(c2cc(C)c(F)cc2[N+](=O)[O-])C1.
What is the InChIKey of 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid?
The InChIKey is FEWGAQSHEWGXHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15FN2O5/c1-7-3-10(11(16(19)20)5-9(7)14)15-6-8(21-2)4-12(15)13(17)18/h3,5,8,12H,4,6H2,1-2H3,(H,17,18).
What are the key properties of 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid?
1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid has a molecular weight of 298.27 g/mol, XLogP of 1.72, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluoro-5-methyl-2-nitrophenyl)-4-methoxypyrrolidine-2-carboxylic acid is sourced from PubChem (CID 103591112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).