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

C13H18N2O3 — CID 64598678

IUPAC4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
SMILESCOCC1CCN(c2cc(N)ccc2C(=O)O)C1
InChIInChI=1S/C13H18N2O3/c1-18-8-9-4-5-15(7-9)12-6-10(14)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,16,17)
InChIKeyKTPDLYCECHSXEF-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.44
Rot. Bonds4

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

4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid (PubChem CID 64598678) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
PubChem CID64598678
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid
SMILESCOCC1CCN(c2cc(N)ccc2C(=O)O)C1
InChIInChI=1S/C13H18N2O3/c1-18-8-9-4-5-15(7-9)12-6-10(14)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,16,17)
InChIKeyKTPDLYCECHSXEF-UHFFFAOYSA-N
XLogP1.44
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[3-(methoxymethyl)pyrrolidin-1-yl]-4-nitrobenzoic acid
CID 64596923
3-iodo-4-[3-(methoxymethyl)pyrrolidin-1-yl]aniline
CID 66093163
2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 63971544
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzamide
CID 64571235
5-amino-3-chloro-2-[4-(methoxymethyl)piperidin-1-yl]benzoic acid
CID 107195975
3-amino-4-[3-(methoxymethyl)pyrrolidin-1-yl]-N-methylbenzamide
CID 82999420
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]pyridine-4-carboxylate
CID 114195170
3-iodo-4-[4-(methoxymethyl)piperidin-1-yl]aniline
CID 66093988
methyl 2-amino-5-[3-(methoxymethyl)pyrrolidin-1-yl]benzoate
CID 64598858
1-[2-hydroxy-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 79600312
2,3-difluoro-4-[3-(methoxymethyl)pyrrolidin-1-yl]benzenecarbothioamide
CID 107935037
1-[3-chloro-4-[3-(methoxymethyl)pyrrolidin-1-yl]phenyl]ethanone
CID 64599153

Frequently Asked Questions

What is the IUPAC name of 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid?
The IUPAC name of 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid (CID 64598678) is 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid.
What is the SMILES notation for 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid?
The canonical SMILES for 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid is COCC1CCN(c2cc(N)ccc2C(=O)O)C1.
What is the InChIKey of 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid?
The InChIKey is KTPDLYCECHSXEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-18-8-9-4-5-15(7-9)12-6-10(14)2-3-11(12)13(16)17/h2-3,6,9H,4-5,7-8,14H2,1H3,(H,16,17).
What are the key properties of 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid?
4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid has a molecular weight of 250.30 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-2-[3-(methoxymethyl)pyrrolidin-1-yl]benzoic acid is sourced from PubChem (CID 64598678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).