ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate

C21H30N2O3 — CID 47054134

IUPACethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCCC2c2ccccc2C)CC1
InChIInChI=1S/C21H30N2O3/c1-3-26-21(25)17-10-13-22(14-11-17)20(24)15-23-12-6-9-19(23)18-8-5-4-7-16(18)2/h4-5,7-8,17,19H,3,6,9-15H2,1-2H3
InChIKeyWDVNQSYMNKZGND-UHFFFAOYSA-N
MW358.48 g/mol
LogP2.93
Rot. Bonds5

About ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate

ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate (PubChem CID 47054134) has the molecular formula C21H30N2O3 and a molecular weight of 358.48 g/mol. Its IUPAC name is ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
PubChem CID47054134
Molecular FormulaC21H30N2O3
Molecular Weight358.48 g/mol
Exact Mass358.23
IUPAC Nameethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)CN2CCCC2c2ccccc2C)CC1
InChIInChI=1S/C21H30N2O3/c1-3-26-21(25)17-10-13-22(14-11-17)20(24)15-23-12-6-9-19(23)18-8-5-4-7-16(18)2/h4-5,7-8,17,19H,3,6,9-15H2,1-2H3
InChIKeyWDVNQSYMNKZGND-UHFFFAOYSA-N
XLogP2.93
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.48
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate (CID 47054134) is ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)CN2CCCC2c2ccccc2C)CC1.
What is the InChIKey of ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
The InChIKey is WDVNQSYMNKZGND-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H30N2O3/c1-3-26-21(25)17-10-13-22(14-11-17)20(24)15-23-12-6-9-19(23)18-8-5-4-7-16(18)2/h4-5,7-8,17,19H,3,6,9-15H2,1-2H3.
What are the key properties of ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate?
ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate has a molecular weight of 358.48 g/mol, XLogP of 2.93, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[2-(2-methylphenyl)pyrrolidin-1-yl]acetyl]piperidine-4-carboxylate is sourced from PubChem (CID 47054134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).