ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate

C13H18N2O2 — CID 114486700

IUPACethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)c1ccncc1
InChIInChI=1S/C13H18N2O2/c1-3-17-12(16)11-8-15-9-13(11,2)10-4-6-14-7-5-10/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyPLWJHHJPKBDGEP-UHFFFAOYSA-N
MW234.30 g/mol
LogP1.12
Rot. Bonds3

About ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate

ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate (PubChem CID 114486700) has the molecular formula C13H18N2O2 and a molecular weight of 234.30 g/mol. Its IUPAC name is ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
PubChem CID114486700
Molecular FormulaC13H18N2O2
Molecular Weight234.30 g/mol
Exact Mass234.14
IUPAC Nameethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(C)c1ccncc1
InChIInChI=1S/C13H18N2O2/c1-3-17-12(16)11-8-15-9-13(11,2)10-4-6-14-7-5-10/h4-7,11,15H,3,8-9H2,1-2H3
InChIKeyPLWJHHJPKBDGEP-UHFFFAOYSA-N
XLogP1.12
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.30
LogP ≤ 51.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate (CID 114486700) is ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1(C)c1ccncc1.
What is the InChIKey of ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate?
The InChIKey is PLWJHHJPKBDGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O2/c1-3-17-12(16)11-8-15-9-13(11,2)10-4-6-14-7-5-10/h4-7,11,15H,3,8-9H2,1-2H3.
What are the key properties of ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate?
ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate has a molecular weight of 234.30 g/mol, XLogP of 1.12, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-methyl-4-pyridin-4-ylpyrrolidine-3-carboxylate is sourced from PubChem (CID 114486700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).