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

C14H20N2O4 — CID 103537196

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

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

methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate (PubChem CID 103537196) has the molecular formula C14H20N2O4 and a molecular weight of 280.32 g/mol. Its IUPAC name is methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Namemethyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
PubChem CID103537196
Molecular FormulaC14H20N2O4
Molecular Weight280.32 g/mol
Exact Mass280.14
IUPAC Namemethyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate
SMILESCOC(=O)c1ccc(N)c(N2CC(OC)C(OC)C2)c1
InChIInChI=1S/C14H20N2O4/c1-18-12-7-16(8-13(12)19-2)11-6-9(14(17)20-3)4-5-10(11)15/h4-6,12-13H,7-8,15H2,1-3H3
InChIKeyRPIHLGWXGXXKJK-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 3-amino-4-(3,4-dimethoxypyrrolidin-1-yl)benzoate
CID 103537177
methyl 4-amino-3-(4-methylpiperidin-1-yl)benzoate
CID 82790891
methyl 3-amino-4-(3-methoxy-4-methylpiperidin-1-yl)benzoate
CID 102964150
methyl 3-(4-acetylpiperazin-1-yl)-4-aminobenzoate
CID 82785791
methyl 4-amino-3-(1,1-dioxo-1,4-thiazinan-4-yl)benzoate
CID 82784985
methyl 4-amino-3-(3,3-dimethylpyrrolidin-1-yl)benzoate
CID 82795731
methyl 4-amino-3-(4-ethyl-3-methylpiperazin-1-yl)benzoate
CID 82796254
methyl 4-amino-3-(4-tert-butylpiperazin-1-yl)benzoate
CID 82778063
ethyl 4-amino-3-(3,4-dimethylpyrrolidin-1-yl)benzoate
CID 82796275
(3R,4R)-3-(2-amino-5-methoxycarbonylanilino)-4-methoxypyrrolidine-1-carboxylic acid
CID 175243046
methyl 3-amino-4-(4-hydroxy-2-oxopyrrolidin-1-yl)benzoate
CID 168702177
methyl 4-amino-3-(2,3-dihydroindol-1-yl)benzoate
CID 82785876

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The IUPAC name of methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate (CID 103537196) is methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate.
What is the SMILES notation for methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The canonical SMILES for methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate is COC(=O)c1ccc(N)c(N2CC(OC)C(OC)C2)c1.
What is the InChIKey of methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
The InChIKey is RPIHLGWXGXXKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O4/c1-18-12-7-16(8-13(12)19-2)11-6-9(14(17)20-3)4-5-10(11)15/h4-6,12-13H,7-8,15H2,1-3H3.
What are the key properties of methyl 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate?
methyl 4-amino-3-(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 4-amino-3-(3,4-dimethoxypyrrolidin-1-yl)benzoate is sourced from PubChem (CID 103537196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).