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

C13H16N2O5 — CID 64597940

IUPAC4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCOCC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)11-3-2-10(13(16)17)6-12(11)15(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyYXTNVVJURSFKAE-UHFFFAOYSA-N
MW280.28 g/mol
LogP1.77
Rot. Bonds5

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

4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid (PubChem CID 64597940) has the molecular formula C13H16N2O5 and a molecular weight of 280.28 g/mol. Its IUPAC name is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid.

Molecular Properties

Compound Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
PubChem CID64597940
Molecular FormulaC13H16N2O5
Molecular Weight280.28 g/mol
Exact Mass280.11
IUPAC Name4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid
SMILESCOCC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1
InChIInChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)11-3-2-10(13(16)17)6-12(11)15(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17)
InChIKeyYXTNVVJURSFKAE-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-(3-methoxy-4-methylpiperidin-1-yl)-3-nitrobenzoic acid
CID 102958681
4-(4-benzylpiperidin-1-yl)-3-nitrobenzoic acid
CID 23826216
4-[3-(hydroxymethyl)pyrrolidin-1-yl]-N-methyl-3-nitrobenzamide
CID 78998954
2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
1-(2-nitro-4-propanoylphenyl)pyrrolidine-3-carboxylic acid
CID 122048403
4-[3-[(2-methylpropan-2-yl)oxycarbonylamino]pyrrolidin-1-yl]-3-nitrobenzoic acid
CID 53337846
4-[4-(1-hydroxyethyl)piperidin-1-yl]-3-nitrobenzoic acid
CID 106836203
1-[4-[4-(hydroxymethyl)piperidin-1-yl]-3-nitrophenyl]ethanone
CID 43246167
4-(4-methylazepan-1-yl)-3-nitrobenzoic acid
CID 63624097
1-[5-[3-(methoxymethyl)pyrrolidin-1-yl]-2-nitrophenyl]ethanone
CID 104613660
4-[4-(methoxymethyl)-3,6-dihydro-2H-pyridin-1-yl]-3-nitrobenzoic acid
CID 114410201
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153

Frequently Asked Questions

What is the IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid?
The IUPAC name of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid (CID 64597940) is 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid.
What is the SMILES notation for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid?
The canonical SMILES for 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid is COCC1CCN(c2ccc(C(=O)O)cc2[N+](=O)[O-])C1.
What is the InChIKey of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid?
The InChIKey is YXTNVVJURSFKAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O5/c1-20-8-9-4-5-14(7-9)11-3-2-10(13(16)17)6-12(11)15(18)19/h2-3,6,9H,4-5,7-8H2,1H3,(H,16,17).
What are the key properties of 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid?
4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-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 4-[3-(methoxymethyl)pyrrolidin-1-yl]-3-nitrobenzoic acid is sourced from PubChem (CID 64597940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).