tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate

C21H34F2N2O2 — CID 163579055

IUPACtert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate
SMILESC=C(C)C/C=C\C(=C/C)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34F2N2O2/c1-7-17(10-8-9-16(2)3)21(22,23)15-25-13-11-18(12-14-25)24-19(26)27-20(4,5)6/h7-8,10,18H,2,9,11-15H2,1,3-6H3,(H,24,26)/b10-8-,17-7+
InChIKeyGFZIKYHUZREVCY-JPDYVDGYSA-N
MW384.51 g/mol
LogP5.08
Rot. Bonds7

About tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate (PubChem CID 163579055) has the molecular formula C21H34F2N2O2 and a molecular weight of 384.51 g/mol. Its IUPAC name is tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate
PubChem CID163579055
Molecular FormulaC21H34F2N2O2
Molecular Weight384.51 g/mol
Exact Mass384.26
IUPAC Nametert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate
SMILESC=C(C)C/C=C\C(=C/C)C(F)(F)CN1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C21H34F2N2O2/c1-7-17(10-8-9-16(2)3)21(22,23)15-25-13-11-18(12-14-25)24-19(26)27-20(4,5)6/h7-8,10,18H,2,9,11-15H2,1,3-6H3,(H,24,26)/b10-8-,17-7+
InChIKeyGFZIKYHUZREVCY-JPDYVDGYSA-N
XLogP5.08
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.51
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Tert-butyl 4-(2-ethenylpenta-2,4-dienylamino)-3-fluoropiperidine-1-carboxylate
CID 91127963
tert-butyl 4-[(8-fluoro-4-methyl-5,6-dihydro-1H-cycloocta[b]pyrrol-7-yl)-methylamino]piperidine-1-carboxylate
CID 123876931
Tert-butyl 4-(2-methylpenta-2,4-dienylamino)-3-(trifluoromethyl)piperidine-1-carboxylate
CID 124009626
tert-butyl (3R)-3-[(3Z,5E)-5-fluorohepta-1,3,5-trien-2-yl]piperazine-1-carboxylate
CID 130308313
tert-butyl N-[(1S,6S)-6-[methyl(propyl)amino]-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 134429799
tert-butyl N-[(6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 134429865
tert-butyl N-[(1S,6S)-6-piperidin-1-yl-4-(trifluoromethyl)cyclohex-3-en-1-yl]carbamate
CID 134438322
tert-butyl N-[1-[(E)-2-amino-3,3-difluoro-4-methylhex-4-enoyl]piperidin-4-yl]carbamate
CID 135175678
tert-butyl N-[1-[2-(5-chloro-3-fluoro-1,2-dihydropyridin-2-yl)-2,2-difluoroethyl]piperidin-4-yl]carbamate
CID 137467732
tert-butyl N-[1-[(3E,5Z)-2,2-difluoro-3-methylhepta-3,5-dienyl]piperidin-4-yl]carbamate
CID 137467748
tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate
CID 142387415
tert-butyl N-[[1-[(4E)-4-ethenyl-3,3-difluoro-2-methylhepta-4,6-dien-2-yl]piperidin-4-yl]methyl]carbamate
CID 142459330

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate (CID 163579055) is tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate is C=C(C)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,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate?
The InChIKey is GFZIKYHUZREVCY-JPDYVDGYSA-N. The full InChI is InChI=1S/C21H34F2N2O2/c1-7-17(10-8-9-16(2)3)21(22,23)15-25-13-11-18(12-14-25)24-19(26)27-20(4,5)6/h7-8,10,18H,2,9,11-15H2,1,3-6H3,(H,24,26)/b10-8-,17-7+.
What are the key properties of tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate has a molecular weight of 384.51 g/mol, XLogP of 5.08, 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-[(3E,4Z)-3-ethylidene-2,2-difluoro-7-methylocta-4,7-dienyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 163579055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).