methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate

C22H25NO2 — CID 11566205

IUPACmethyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)21-15-9-17-23(21)16-8-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-14,21H,8-9,15-17H2,1H3/t21-/m1/s1
InChIKeyACDYCJICFXSYRA-OAQYLSRUSA-N
MW335.45 g/mol
LogP4.15
Rot. Bonds6

About methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate

methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate (PubChem CID 11566205) has the molecular formula C22H25NO2 and a molecular weight of 335.45 g/mol. Its IUPAC name is methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate
PubChem CID11566205
Molecular FormulaC22H25NO2
Molecular Weight335.45 g/mol
Exact Mass335.19
IUPAC Namemethyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H25NO2/c1-25-22(24)21-15-9-17-23(21)16-8-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-14,21H,8-9,15-17H2,1H3/t21-/m1/s1
InChIKeyACDYCJICFXSYRA-OAQYLSRUSA-N
XLogP4.15
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate (CID 11566205) is methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate is COC(=O)[C@H]1CCCN1CCC=C(c1ccccc1)c1ccccc1.
What is the InChIKey of methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate?
The InChIKey is ACDYCJICFXSYRA-OAQYLSRUSA-N. The full InChI is InChI=1S/C22H25NO2/c1-25-22(24)21-15-9-17-23(21)16-8-14-20(18-10-4-2-5-11-18)19-12-6-3-7-13-19/h2-7,10-14,21H,8-9,15-17H2,1H3/t21-/m1/s1.
What are the key properties of methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate?
methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 4.15, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2R)-1-(4,4-diphenylbut-3-enyl)pyrrolidine-2-carboxylate is sourced from PubChem (CID 11566205), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).