(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate

C23H29NO2 — CID 21797

IUPAC(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1
InChIInChI=1S/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3
InChIKeyXPSOFSIDLMRECY-UHFFFAOYSA-N
MW351.49 g/mol
LogP4.42
Rot. Bonds7

About (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate

(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate (PubChem CID 21797) has the molecular formula C23H29NO2 and a molecular weight of 351.49 g/mol. Its IUPAC name is (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate.

Molecular Properties

Compound Name(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate
PubChem CID21797
Molecular FormulaC23H29NO2
Molecular Weight351.49 g/mol
Exact Mass351.22
IUPAC Name(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate
SMILESCC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1
InChIInChI=1S/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3
InChIKeyXPSOFSIDLMRECY-UHFFFAOYSA-N
XLogP4.42
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.49
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate?
The IUPAC name of (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate (CID 21797) is (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate.
What is the SMILES notation for (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate?
The canonical SMILES for (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate is CC(=O)OC(Cc1ccccc1)(c1ccccc1)C(C)CN1CCCC1.
What is the InChIKey of (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate?
The InChIKey is XPSOFSIDLMRECY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29NO2/c1-19(18-24-15-9-10-16-24)23(26-20(2)25,22-13-7-4-8-14-22)17-21-11-5-3-6-12-21/h3-8,11-14,19H,9-10,15-18H2,1-2H3.
What are the key properties of (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate?
(3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate has a molecular weight of 351.49 g/mol, XLogP of 4.42, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-1,2-diphenyl-4-pyrrolidin-1-ylbutan-2-yl) acetate is sourced from PubChem (CID 21797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).