tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate

C18H25NO2 — CID 12181718

IUPACtert-butyl 2-[(E)-3-phenylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C/C=C/C2=CC=CC=C2
InChIInChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-14-8-13-16(19)12-7-11-15-9-5-4-6-10-15/h4-7,9-11,16H,8,12-14H2,1-3H3/b11-7+
InChIKeyBFTPHVWMDNLFMM-YRNVUSSQSA-N
MW287.40 g/mol
LogP4.30
Rot. Bonds5

About tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate

tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate (PubChem CID 12181718) has the molecular formula C18H25NO2 and a molecular weight of 287.40 g/mol. Its IUPAC name is tert-butyl 2-[(E)-3-phenylprop-2-enyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate
PubChem CID12181718
Molecular FormulaC18H25NO2
Molecular Weight287.40 g/mol
Exact Mass287.19
IUPAC Nametert-butyl 2-[(E)-3-phenylprop-2-enyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1C/C=C/C2=CC=CC=C2
InChIInChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-14-8-13-16(19)12-7-11-15-9-5-4-6-10-15/h4-7,9-11,16H,8,12-14H2,1-3H3/b11-7+
InChIKeyBFTPHVWMDNLFMM-YRNVUSSQSA-N
XLogP4.30
TPSA29.50 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity364

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.40
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate (CID 12181718) is tert-butyl 2-[(E)-3-phenylprop-2-enyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1C/C=C/C2=CC=CC=C2.
What is the InChIKey of tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate?
The InChIKey is BFTPHVWMDNLFMM-YRNVUSSQSA-N. The full InChI is InChI=1S/C18H25NO2/c1-18(2,3)21-17(20)19-14-8-13-16(19)12-7-11-15-9-5-4-6-10-15/h4-7,9-11,16H,8,12-14H2,1-3H3/b11-7+.
What are the key properties of tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate?
tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate has a molecular weight of 287.40 g/mol, XLogP of 4.30, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (E)-2-(3-phenylallyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 12181718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).