tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate

C18H30F2N2O2 — CID 137467748

IUPACtert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate
SMILESC/C=C\C=C(/C)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30F2N2O2/c1-6-7-8-14(2)18(19,20)13-22-11-9-15(10-12-22)21-16(23)24-17(3,4)5/h6-8,15H,9-13H2,1-5H3,(H,21,23)/b7-6-,14-8+
InChIKeyJPAVBVCPYMJJOV-BHWOWGIZSA-N
MW344.45 g/mol
LogP4.13
Rot. Bonds5

About tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate (PubChem CID 137467748) has the molecular formula C18H30F2N2O2 and a molecular weight of 344.45 g/mol. Its IUPAC name is tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate
PubChem CID137467748
Molecular FormulaC18H30F2N2O2
Molecular Weight344.45 g/mol
Exact Mass344.23
IUPAC Nametert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate
SMILESC/C=C\C=C(/C)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30F2N2O2/c1-6-7-8-14(2)18(19,20)13-22-11-9-15(10-12-22)21-16(23)24-17(3,4)5/h6-8,15H,9-13H2,1-5H3,(H,21,23)/b7-6-,14-8+
InChIKeyJPAVBVCPYMJJOV-BHWOWGIZSA-N
XLogP4.13
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.45
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate (CID 137467748) is tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate is C/C=C\C=C(/C)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate?
The InChIKey is JPAVBVCPYMJJOV-BHWOWGIZSA-N. The full InChI is InChI=1S/C18H30F2N2O2/c1-6-7-8-14(2)18(19,20)13-22-11-9-15(10-12-22)21-16(23)24-17(3,4)5/h6-8,15H,9-13H2,1-5H3,(H,21,23)/b7-6-,14-8+.
What are the key properties of tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate has a molecular weight of 344.45 g/mol, XLogP of 4.13, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 137467748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).