tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate

C17H23NO2 — CID 24851602

IUPACtert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C/C1=C\c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13-11-18(16(19)20-17(2,3)4)12-15(13)10-14-8-6-5-7-9-14/h5-10,13H,11-12H2,1-4H3/b15-10+
InChIKeyYBNPVRKTYRDOQB-XNTDXEJSSA-N
MW273.38 g/mol
LogP3.96
Rot. Bonds1

About tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate

tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate (PubChem CID 24851602) has the molecular formula C17H23NO2 and a molecular weight of 273.38 g/mol. Its IUPAC name is tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
PubChem CID24851602
Molecular FormulaC17H23NO2
Molecular Weight273.38 g/mol
Exact Mass273.17
IUPAC Nametert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)C/C1=C\c1ccccc1
InChIInChI=1S/C17H23NO2/c1-13-11-18(16(19)20-17(2,3)4)12-15(13)10-14-8-6-5-7-9-14/h5-10,13H,11-12H2,1-4H3/b15-10+
InChIKeyYBNPVRKTYRDOQB-XNTDXEJSSA-N
XLogP3.96
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.38
LogP ≤ 53.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate (CID 24851602) is tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)C/C1=C\c1ccccc1.
What is the InChIKey of tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
The InChIKey is YBNPVRKTYRDOQB-XNTDXEJSSA-N. The full InChI is InChI=1S/C17H23NO2/c1-13-11-18(16(19)20-17(2,3)4)12-15(13)10-14-8-6-5-7-9-14/h5-10,13H,11-12H2,1-4H3/b15-10+.
What are the key properties of tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate?
tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate has a molecular weight of 273.38 g/mol, XLogP of 3.96, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3Z)-3-benzylidene-4-methylpyrrolidine-1-carboxylate is sourced from PubChem (CID 24851602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).