(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate

C16H23NO2 — CID 3063630

IUPAC(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)C(C)CN(C)C1C
InChIInChI=1S/C16H23NO2/c1-5-15(18)19-16(14-9-7-6-8-10-14)12(2)11-17(4)13(16)3/h6-10,12-13H,5,11H2,1-4H3
InChIKeyDIFZHLFHWHTTTN-UHFFFAOYSA-N
MW261.37 g/mol
LogP2.81
Rot. Bonds3

About (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate

(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate (PubChem CID 3063630) has the molecular formula C16H23NO2 and a molecular weight of 261.37 g/mol. Its IUPAC name is (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate.

Molecular Properties

Compound Name(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate
PubChem CID3063630
Molecular FormulaC16H23NO2
Molecular Weight261.37 g/mol
Exact Mass261.17
IUPAC Name(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate
SMILESCCC(=O)OC1(c2ccccc2)C(C)CN(C)C1C
InChIInChI=1S/C16H23NO2/c1-5-15(18)19-16(14-9-7-6-8-10-14)12(2)11-17(4)13(16)3/h6-10,12-13H,5,11H2,1-4H3
InChIKeyDIFZHLFHWHTTTN-UHFFFAOYSA-N
XLogP2.81
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 ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The IUPAC name of (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate (CID 3063630) is (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate.
What is the SMILES notation for (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The canonical SMILES for (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate is CCC(=O)OC1(c2ccccc2)C(C)CN(C)C1C.
What is the InChIKey of (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate?
The InChIKey is DIFZHLFHWHTTTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO2/c1-5-15(18)19-16(14-9-7-6-8-10-14)12(2)11-17(4)13(16)3/h6-10,12-13H,5,11H2,1-4H3.
What are the key properties of (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate?
(1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate has a molecular weight of 261.37 g/mol, XLogP of 2.81, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,2,4-trimethyl-3-phenylpyrrolidin-3-yl) propanoate is sourced from PubChem (CID 3063630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).