ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

C16H20N2O3 — CID 65344470

IUPACethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C16H20N2O3/c1-3-21-16(19)14-5-4-8-18(14)11-12-6-7-15(20-2)13(9-12)10-17/h6-7,9,14H,3-5,8,11H2,1-2H3
InChIKeyJUUUWOUDEOHPDV-UHFFFAOYSA-N
MW288.35 g/mol
LogP2.09
Rot. Bonds5

About ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate

ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (PubChem CID 65344470) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
PubChem CID65344470
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Nameethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
SMILESCCOC(=O)C1CCCN1Cc1ccc(OC)c(C#N)c1
InChIInChI=1S/C16H20N2O3/c1-3-21-16(19)14-5-4-8-18(14)11-12-6-7-15(20-2)13(9-12)10-17/h6-7,9,14H,3-5,8,11H2,1-2H3
InChIKeyJUUUWOUDEOHPDV-UHFFFAOYSA-N
XLogP2.09
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 62027038
5-[(2-acetylpiperidin-1-yl)methyl]-2-methoxybenzonitrile
CID 65340072
ethyl (2S)-1-[(3-hydroxy-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 7446357
ethyl 1-[(3-bromo-4-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 78915187
1-[(4-cyano-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 106792477
ethyl (2R)-1-[(4-hydroxy-3-methoxyphenyl)methyl]piperidine-2-carboxylate
CID 792510
benzyl 1-[(3,4-dimethoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 13154144
2-methoxy-5-[(2-propylpiperidin-1-yl)methyl]benzonitrile
CID 83055995
5-[[2-(hydroxymethyl)azepan-1-yl]methyl]-2-methoxybenzonitrile
CID 116634766
methyl 1-[(3-bromo-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate
CID 55211640
ethyl (2R)-1-[(3-ethoxy-4-hydroxyphenyl)methyl]piperidine-2-carboxylate
CID 40633764
ethyl 1-[(4-methoxy-2,3-dimethylphenyl)methyl]piperidine-2-carboxylate
CID 2838370

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate (CID 65344470) is ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is CCOC(=O)C1CCCN1Cc1ccc(OC)c(C#N)c1.
What is the InChIKey of ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is JUUUWOUDEOHPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-21-16(19)14-5-4-8-18(14)11-12-6-7-15(20-2)13(9-12)10-17/h6-7,9,14H,3-5,8,11H2,1-2H3.
What are the key properties of ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate?
ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-cyano-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 65344470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).