tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate

C21H34F2N2O2 — CID 142459330

IUPACtert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate
SMILESC=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34F2N2O2/c1-8-10-17(9-2)21(22,23)20(6,7)25-13-11-16(12-14-25)15-24-18(26)27-19(3,4)5/h8-10,16H,1-2,11-15H2,3-7H3,(H,24,26)/b17-10+
InChIKeyIKCXKGZHQBQNQA-LICLKQGHSA-N
MW384.51 g/mol
LogP4.94
Rot. Bonds7

About tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate

tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate (PubChem CID 142459330) has the molecular formula C21H34F2N2O2 and a molecular weight of 384.51 g/mol. Its IUPAC name is tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate
PubChem CID142459330
Molecular FormulaC21H34F2N2O2
Molecular Weight384.51 g/mol
Exact Mass384.26
IUPAC Nametert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate
SMILESC=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34F2N2O2/c1-8-10-17(9-2)21(22,23)20(6,7)25-13-11-16(12-14-25)15-24-18(26)27-19(3,4)5/h8-10,16H,1-2,11-15H2,3-7H3,(H,24,26)/b17-10+
InChIKeyIKCXKGZHQBQNQA-LICLKQGHSA-N
XLogP4.94
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate 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 N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate (CID 142459330) is tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate is C=C/C=C(\C=C)C(F)(F)C(C)(C)N1CCC(CNC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate?
The InChIKey is IKCXKGZHQBQNQA-LICLKQGHSA-N. The full InChI is InChI=1S/C21H34F2N2O2/c1-8-10-17(9-2)21(22,23)20(6,7)25-13-11-16(12-14-25)15-24-18(26)27-19(3,4)5/h8-10,16H,1-2,11-15H2,3-7H3,(H,24,26)/b17-10+.
What are the key properties of tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate?
tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate has a molecular weight of 384.51 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate is sourced from PubChem (CID 142459330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).