[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate

C16H23NO2 — CID 3053205

IUPAC[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2C)CCN(C)C1C
InChIInChI=1S/C16H23NO2/c1-5-15(18)19-16(10-11-17(4)13(16)3)14-9-7-6-8-12(14)2/h6-9,13H,5,10-11H2,1-4H3
InChIKeyAVJHHMSHPYWQSR-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.87
Rot. Bonds3

About [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate

[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate (PubChem CID 3053205) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate
PubChem CID3053205
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2C)CCN(C)C1C
InChIInChI=1S/C16H23NO2/c1-5-15(18)19-16(10-11-17(4)13(16)3)14-9-7-6-8-12(14)2/h6-9,13H,5,10-11H2,1-4H3
InChIKeyAVJHHMSHPYWQSR-UHFFFAOYSA-N
XLogP2.87
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate?
The IUPAC name of [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate (CID 3053205) is [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate.
What is the SMILES notation for [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate?
The canonical SMILES for [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2C)CCN(C)C1C.
What is the InChIKey of [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate?
The InChIKey is AVJHHMSHPYWQSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-15(18)19-16(10-11-17(4)13(16)3)14-9-7-6-8-12(14)2/h6-9,13H,5,10-11H2,1-4H3.
What are the key properties of [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate?
[1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1,2-dimethyl-3-(2-methylphenyl)pyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).