ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate

C16H23NO2 — CID 114486738

IUPACethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(CC)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2/c1-4-16(13-8-6-12(3)7-9-13)11-17-10-14(16)15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyYMYAZRIDXHPRSO-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.43
Rot. Bonds4

About ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate

ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate (PubChem CID 114486738) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
PubChem CID114486738
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Nameethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)C1CNCC1(CC)c1ccc(C)cc1
InChIInChI=1S/C16H23NO2/c1-4-16(13-8-6-12(3)7-9-13)11-17-10-14(16)15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3
InChIKeyYMYAZRIDXHPRSO-UHFFFAOYSA-N
XLogP2.43
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate (CID 114486738) is ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate is CCOC(=O)C1CNCC1(CC)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
The InChIKey is YMYAZRIDXHPRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-4-16(13-8-6-12(3)7-9-13)11-17-10-14(16)15(18)19-5-2/h6-9,14,17H,4-5,10-11H2,1-3H3.
What are the key properties of ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate?
ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate has a molecular weight of 261.37 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-4-(4-methylphenyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 114486738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).