tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate

C17H22ClNO2 — CID 76800293

IUPACtert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3
InChIKeyYFLCVNGGUGWYEF-UHFFFAOYSA-N
MW307.82 g/mol
LogP4.75
Rot. Bonds2

About tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate (PubChem CID 76800293) has the molecular formula C17H22ClNO2 and a molecular weight of 307.82 g/mol. Its IUPAC name is tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
PubChem CID76800293
Molecular FormulaC17H22ClNO2
Molecular Weight307.82 g/mol
Exact Mass307.13
IUPAC Nametert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1
InChIInChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3
InChIKeyYFLCVNGGUGWYEF-UHFFFAOYSA-N
XLogP4.75
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.82
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate (CID 76800293) is tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C=Cc1cccc(Cl)c1.
What is the InChIKey of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
The InChIKey is YFLCVNGGUGWYEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClNO2/c1-17(2,3)21-16(20)19-11-5-8-15(19)10-9-13-6-4-7-14(18)12-13/h4,6-7,9-10,12,15H,5,8,11H2,1-3H3.
What are the key properties of tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate has a molecular weight of 307.82 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(3-chlorophenyl)ethenyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 76800293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).