tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate

C16H25NO2 — CID 142471426

IUPACtert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
SMILESC=C/C(C)=C/C(=C)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2/c1-7-12(2)11-13(3)14-9-8-10-17(14)15(18)19-16(4,5)6/h7,11,14H,1,3,8-10H2,2,4-6H3/b12-11+/t14-/m1/s1
InChIKeyXYDZSSIFGQMSFN-GCZGRYASSA-N
MW263.38 g/mol
LogP4.07
Rot. Bonds3

About tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate (PubChem CID 142471426) has the molecular formula C16H25NO2 and a molecular weight of 263.38 g/mol. Its IUPAC name is tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
PubChem CID142471426
Molecular FormulaC16H25NO2
Molecular Weight263.38 g/mol
Exact Mass263.19
IUPAC Nametert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate
SMILESC=C/C(C)=C/C(=C)[C@H]1CCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C16H25NO2/c1-7-12(2)11-13(3)14-9-8-10-17(14)15(18)19-16(4,5)6/h7,11,14H,1,3,8-10H2,2,4-6H3/b12-11+/t14-/m1/s1
InChIKeyXYDZSSIFGQMSFN-GCZGRYASSA-N
XLogP4.07
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.38
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate (CID 142471426) is tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate is C=C/C(C)=C/C(=C)[C@H]1CCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is XYDZSSIFGQMSFN-GCZGRYASSA-N. The full InChI is InChI=1S/C16H25NO2/c1-7-12(2)11-13(3)14-9-8-10-17(14)15(18)19-16(4,5)6/h7,11,14H,1,3,8-10H2,2,4-6H3/b12-11+/t14-/m1/s1.
What are the key properties of tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 263.38 g/mol, XLogP of 4.07, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-[(3E)-4-methylhexa-1,3,5-trien-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 142471426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).