ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

C15H21NO4 — CID 83981205

IUPACethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C15H21NO4/c1-4-20-15(17)11-7-8-16(10-11)12-5-6-13(18-2)14(9-12)19-3/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyVAIBTFNDKCMXPZ-UHFFFAOYSA-N
MW279.34 g/mol
LogP2.09
Rot. Bonds5

About ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate

ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (PubChem CID 83981205) has the molecular formula C15H21NO4 and a molecular weight of 279.34 g/mol. Its IUPAC name is ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
PubChem CID83981205
Molecular FormulaC15H21NO4
Molecular Weight279.34 g/mol
Exact Mass279.15
IUPAC Nameethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1
InChIInChI=1S/C15H21NO4/c1-4-20-15(17)11-7-8-16(10-11)12-5-6-13(18-2)14(9-12)19-3/h5-6,9,11H,4,7-8,10H2,1-3H3
InChIKeyVAIBTFNDKCMXPZ-UHFFFAOYSA-N
XLogP2.09
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate
CID 83981204
ethyl 1-(3-fluoro-4-methoxyphenyl)piperidine-3-carboxylate
CID 82537653
ethyl 1-(3,4-dimethoxyphenyl)-4-oxopyrrolidine-3-carboxylate
CID 23053182
1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 82537806
ethyl 1-(3,4-dimethoxyphenyl)aziridine-2-carboxylate
CID 117010011
ethyl 1-(4-methoxyphenyl)piperidine-3-carboxylate
CID 82537675
ethyl 1-(3,4,5-trichlorophenyl)pyrrolidine-3-carboxylate
CID 67937102
4-amino-1-(3,4-dimethoxyphenyl)piperidine-3-carboxylic acid
CID 150618822
4-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]butan-2-one
CID 83981248
3-[1-(3,4-dimethoxyphenyl)pyrrolidin-3-yl]propanoic acid
CID 83981210
ethyl 1-[1-(3,4-dimethoxyphenyl)propan-2-yl]piperidine-4-carboxylate
CID 23960975
ethyl 1-(2-fluoro-6-iodo-3-methoxyphenyl)piperidine-4-carboxylate
CID 153407770

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate (CID 83981205) is ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CCN(c2ccc(OC)c(OC)c2)C1.
What is the InChIKey of ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
The InChIKey is VAIBTFNDKCMXPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO4/c1-4-20-15(17)11-7-8-16(10-11)12-5-6-13(18-2)14(9-12)19-3/h5-6,9,11H,4,7-8,10H2,1-3H3.
What are the key properties of ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate?
ethyl 1-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate has a molecular weight of 279.34 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-(3,4-dimethoxyphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 83981205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).