[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate

C22H27NO2 — CID 3053132

IUPAC[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)C1C
InChIInChI=1S/C22H27NO2/c1-3-21(24)25-22(20-12-8-5-9-13-20)15-17-23(18(22)2)16-14-19-10-6-4-7-11-19/h4-13,18H,3,14-17H2,1-2H3
InChIKeyAXWOILDRFGJMLL-UHFFFAOYSA-N
MW337.46 g/mol
LogP4.17
Rot. Bonds6

About [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate

[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate (PubChem CID 3053132) has the molecular formula C22H27NO2 and a molecular weight of 337.46 g/mol. Its IUPAC name is [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate.

Molecular Properties

Compound Name[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate
PubChem CID3053132
Molecular FormulaC22H27NO2
Molecular Weight337.46 g/mol
Exact Mass337.20
IUPAC Name[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate
SMILESCCC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)C1C
InChIInChI=1S/C22H27NO2/c1-3-21(24)25-22(20-12-8-5-9-13-20)15-17-23(18(22)2)16-14-19-10-6-4-7-11-19/h4-13,18H,3,14-17H2,1-2H3
InChIKeyAXWOILDRFGJMLL-UHFFFAOYSA-N
XLogP4.17
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate?
The IUPAC name of [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate (CID 3053132) is [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate.
What is the SMILES notation for [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate?
The canonical SMILES for [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate is CCC(=O)OC1(c2ccccc2)CCN(CCc2ccccc2)C1C.
What is the InChIKey of [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate?
The InChIKey is AXWOILDRFGJMLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO2/c1-3-21(24)25-22(20-12-8-5-9-13-20)15-17-23(18(22)2)16-14-19-10-6-4-7-11-19/h4-13,18H,3,14-17H2,1-2H3.
What are the key properties of [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate?
[2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate has a molecular weight of 337.46 g/mol, XLogP of 4.17, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-3-phenyl-1-(2-phenylethyl)pyrrolidin-3-yl] propanoate is sourced from PubChem (CID 3053132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).