methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate

C15H22N2O3 — CID 102777700

IUPACmethyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(C)C1CO
InChIInChI=1S/C15H22N2O3/c1-10-6-7-17(13(10)9-18)8-11-4-3-5-12(16)14(11)15(19)20-2/h3-5,10,13,18H,6-9,16H2,1-2H3
InChIKeyOELOVGAOHQYXKT-UHFFFAOYSA-N
MW278.35 g/mol
LogP1.26
Rot. Bonds4

About methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate

methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate (PubChem CID 102777700) has the molecular formula C15H22N2O3 and a molecular weight of 278.35 g/mol. Its IUPAC name is methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate
PubChem CID102777700
Molecular FormulaC15H22N2O3
Molecular Weight278.35 g/mol
Exact Mass278.16
IUPAC Namemethyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate
SMILESCOC(=O)c1c(N)cccc1CN1CCC(C)C1CO
InChIInChI=1S/C15H22N2O3/c1-10-6-7-17(13(10)9-18)8-11-4-3-5-12(16)14(11)15(19)20-2/h3-5,10,13,18H,6-9,16H2,1-2H3
InChIKeyOELOVGAOHQYXKT-UHFFFAOYSA-N
XLogP1.26
TPSA75.79 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate?
The IUPAC name of methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate (CID 102777700) is methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate?
The canonical SMILES for methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate is COC(=O)c1c(N)cccc1CN1CCC(C)C1CO.
What is the InChIKey of methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate?
The InChIKey is OELOVGAOHQYXKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O3/c1-10-6-7-17(13(10)9-18)8-11-4-3-5-12(16)14(11)15(19)20-2/h3-5,10,13,18H,6-9,16H2,1-2H3.
What are the key properties of methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate?
methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate has a molecular weight of 278.35 g/mol, XLogP of 1.26, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-[[2-(hydroxymethyl)-3-methylpyrrolidin-1-yl]methyl]benzoate is sourced from PubChem (CID 102777700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).