2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid

C13H16N2O5 — CID 64596923

IUPAC2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
SMILESCOCC1CCN(c2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)12-6-10(15(18)19)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXJDTYEXBSMDRIB-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.77
Rot. Bonds5

About 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid

2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid (PubChem CID 64596923) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid.

Molecular Properties

Compound Name2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
PubChem CID64596923
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
SMILESCOCC1CCN(c2cc([N+](=O)[O-])ccc2C(=O)O)C1
InChIInChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)12-6-10(15(18)19)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyXJDTYEXBSMDRIB-UHFFFAOYSA-N
XLogP1.77
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 51.77
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

4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
CID 64598678
1-[2-[4-(methoxymethyl)piperidin-1-yl]-5-nitrophenyl]ethanone
CID 63973481
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 64597940
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
2-[3-(methylaminomethyl)pyrrolidin-1-yl]-5-nitrobenzamide
CID 63267846
2-[1-(2-methyl-4-nitrophenyl)pyrrolidin-3-yl]ethanol
CID 113248015
2-(4-methoxycarbonylpiperidin-1-yl)-5-nitrobenzoic acid
CID 91687161
2-(3,5-dioxopiperazin-1-yl)-4-nitrobenzoic acid
CID 66060839
1-(2-carboxy-5-nitrophenyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168691696
1-[2-(3-methoxypyrrolidin-1-yl)-5-nitrophenyl]ethanone
CID 103534380
2-[4-(methoxymethyl)piperidin-1-yl]-1-(4-nitrophenyl)ethanone
CID 63970962

Frequently Asked Questions

What is the IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid?
The IUPAC name of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid (CID 64596923) is 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid.
What is the SMILES notation for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid?
The canonical SMILES for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid is COCC1CCN(c2cc([N+](=O)[O-])ccc2C(=O)O)C1.
What is the InChIKey of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid?
The InChIKey is XJDTYEXBSMDRIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)12-6-10(15(18)19)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid?
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid has a molecular weight of 280.28 g/mol, XLogP of 1.77, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid is sourced from PubChem (CID 64596923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).