ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate

C20H23NO2 — CID 123746229

IUPACethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(C)CCC2c2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-8,10-13,15,19H,3,9,14H2,1-2H3
InChIKeyPZHMYQHVXBVWHZ-UHFFFAOYSA-N
MW309.41 g/mol
LogP4.59
Rot. Bonds4

About ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate

ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate (PubChem CID 123746229) has the molecular formula C20H23NO2 and a molecular weight of 309.41 g/mol. Its IUPAC name is ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate
PubChem CID123746229
Molecular FormulaC20H23NO2
Molecular Weight309.41 g/mol
Exact Mass309.17
IUPAC Nameethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate
SMILESCCOC(=O)c1ccc(N2C(C)CCC2c2ccccc2)cc1
InChIInChI=1S/C20H23NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-8,10-13,15,19H,3,9,14H2,1-2H3
InChIKeyPZHMYQHVXBVWHZ-UHFFFAOYSA-N
XLogP4.59
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 54.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate?
The IUPAC name of ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate (CID 123746229) is ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate.
What is the SMILES notation for ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate?
The canonical SMILES for ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate is CCOC(=O)c1ccc(N2C(C)CCC2c2ccccc2)cc1.
What is the InChIKey of ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate?
The InChIKey is PZHMYQHVXBVWHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2/c1-3-23-20(22)17-10-12-18(13-11-17)21-15(2)9-14-19(21)16-7-5-4-6-8-16/h4-8,10-13,15,19H,3,9,14H2,1-2H3.
What are the key properties of ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate?
ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate has a molecular weight of 309.41 g/mol, XLogP of 4.59, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(2-methyl-5-phenylpyrrolidin-1-yl)benzoate is sourced from PubChem (CID 123746229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).