ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

C16H23NO4 — CID 62027038

IUPACethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-4-21-16(18)13-6-5-9-17(13)11-12-7-8-14(19-2)15(10-12)20-3/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyMTDXAEMCYGCODL-UHFFFAOYSA-N
MW293.36 g/mol
LogP2.23
Rot. Bonds6

About ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 62027038) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID62027038
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Nameethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(OC)c(OC)c1
InChIInChI=1S/C16H23NO4/c1-4-21-16(18)13-6-5-9-17(13)11-12-7-8-14(19-2)15(10-12)20-3/h7-8,10,13H,4-6,9,11H2,1-3H3
InChIKeyMTDXAEMCYGCODL-UHFFFAOYSA-N
XLogP2.23
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 65344470
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
(2R)-N-(3,4-dimethoxyphenyl)-1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxamide
CID 1352742
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370
1-[[4-(aminomethyl)-3-methoxyphenyl]methyl]pyrrolidine-2-carboxamide
CID 106785169
ethyl 1-[(4-chlorophenyl)methyl]piperidine-2-carboxylate
CID 2838557
(2S)-1-[(3-butoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 122038768

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 62027038) is ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1ccc(OC)c(OC)c1.
What is the InChIKey of ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is MTDXAEMCYGCODL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO4/c1-4-21-16(18)13-6-5-9-17(13)11-12-7-8-14(19-2)15(10-12)20-3/h7-8,10,13H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 293.36 g/mol, XLogP of 2.23, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 62027038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).