methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate

C14H19NO4 — CID 117417261

IUPACmethyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(C2CCNC2)c1
InChIInChI=1S/C14H19NO4/c1-17-12-7-10(14(16)19-3)6-11(13(12)18-2)9-4-5-15-8-9/h6-7,9,15H,4-5,8H2,1-3H3
InChIKeyLMJMFHYTYWXMRC-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.57
Rot. Bonds4

About methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate

methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate (PubChem CID 117417261) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate.

Molecular Properties

Compound Namemethyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
PubChem CID117417261
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(C2CCNC2)c1
InChIInChI=1S/C14H19NO4/c1-17-12-7-10(14(16)19-3)6-11(13(12)18-2)9-4-5-15-8-9/h6-7,9,15H,4-5,8H2,1-3H3
InChIKeyLMJMFHYTYWXMRC-UHFFFAOYSA-N
XLogP1.57
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate?
The IUPAC name of methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate (CID 117417261) is methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate.
What is the SMILES notation for methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate?
The canonical SMILES for methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate is COC(=O)c1cc(OC)c(OC)c(C2CCNC2)c1.
What is the InChIKey of methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate?
The InChIKey is LMJMFHYTYWXMRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-17-12-7-10(14(16)19-3)6-11(13(12)18-2)9-4-5-15-8-9/h6-7,9,15H,4-5,8H2,1-3H3.
What are the key properties of methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate?
methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate has a molecular weight of 265.31 g/mol, XLogP of 1.57, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate is sourced from PubChem (CID 117417261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).