tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate

C17H23NO2 — CID 11242774

IUPACtert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C2=CC=CC=C2
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-13-7-10-15(18)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15H,7,10,13H2,1-3H3/b12-11+/t15-/m0/s1
InChIKeyJFLBTLCVLDWTIG-RUMSDORHSA-N
MW273.37 g/mol
LogP3.80
Rot. Bonds4

About tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate (PubChem CID 11242774) has the molecular formula C17H23NO2 and a molecular weight of 273.37 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
PubChem CID11242774
Molecular FormulaC17H23NO2
Molecular Weight273.37 g/mol
Exact Mass273.17
IUPAC Nametert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C2=CC=CC=C2
InChIInChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-13-7-10-15(18)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15H,7,10,13H2,1-3H3/b12-11+/t15-/m0/s1
InChIKeyJFLBTLCVLDWTIG-RUMSDORHSA-N
XLogP3.80
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity350

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.37
LogP ≤ 53.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate (CID 11242774) is tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1/C=C/C2=CC=CC=C2.
What is the InChIKey of tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate?
The InChIKey is JFLBTLCVLDWTIG-RUMSDORHSA-N. The full InChI is InChI=1S/C17H23NO2/c1-17(2,3)20-16(19)18-13-7-10-15(18)12-11-14-8-5-4-6-9-14/h4-6,8-9,11-12,15H,7,10,13H2,1-3H3/b12-11+/t15-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate has a molecular weight of 273.37 g/mol, XLogP of 3.80, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(E)-2-phenylethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 11242774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).