methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate

C14H20N2O4 — CID 103537177

IUPACmethyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(OC)C(OC)C2)c(N)c1
InChIInChI=1S/C14H20N2O4/c1-18-12-7-16(8-13(12)19-2)11-5-4-9(6-10(11)15)14(17)20-3/h4-6,12-13H,7-8,15H2,1-3H3
InChIKeyGBFFKEQJVPCGDT-UHFFFAOYSA-N
MW280.32 g/mol
LogP0.91
Rot. Bonds4

About methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate

methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate (PubChem CID 103537177) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
PubChem CID103537177
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N2CC(OC)C(OC)C2)c(N)c1
InChIInChI=1S/C14H20N2O4/c1-18-12-7-16(8-13(12)19-2)11-5-4-9(6-10(11)15)14(17)20-3/h4-6,12-13H,7-8,15H2,1-3H3
InChIKeyGBFFKEQJVPCGDT-UHFFFAOYSA-N
XLogP0.91
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.32
LogP ≤ 50.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537196
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-amino-4-[4-(hydroxymethyl)piperidin-1-yl]benzoate
CID 61311117
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 3-amino-4-(2-methyl-1,4-oxazepan-4-yl)benzoate
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methyl 1-(2-amino-4-methoxycarbonylphenyl)-5-oxopyrrolidine-3-carboxylate
CID 168693319
methyl 3-amino-4-[4-(4-methylphenyl)piperazin-1-yl]benzoate
CID 53213974
methyl 3-amino-4-(4-methyl-3-oxo-1,4-diazepan-1-yl)benzoate
CID 102891853
methyl 3-amino-4-(2-ethylmorpholin-4-yl)benzoate
CID 61306954
methyl 3-amino-4-[4-(4-fluorophenyl)piperazin-1-yl]benzoate
CID 91684402
methyl 3-amino-4-[2-[(dimethylamino)methyl]-4-hydroxypyrrolidin-1-yl]benzoate
CID 66053727
methyl 3-amino-4-[4-(cyclopentanecarbonyl)piperazin-1-yl]benzoate
CID 89310789

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate (CID 103537177) is methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N2CC(OC)C(OC)C2)c(N)c1.
What is the InChIKey of methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The InChIKey is GBFFKEQJVPCGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-18-12-7-16(8-13(12)19-2)11-5-4-9(6-10(11)15)14(17)20-3/h4-6,12-13H,7-8,15H2,1-3H3.
What are the key properties of methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate has a molecular weight of 280.32 g/mol, XLogP of 0.91, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate is sourced from PubChem (CID 103537177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).