tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate

C19H29F2N3O3 — CID 142387415

IUPACtert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate
SMILESC=C/C=C(\C=C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2N3O3/c1-6-8-13(7-2)19(20,21)15(22)16(25)24-11-9-14(10-12-24)23-17(26)27-18(3,4)5/h6-8,14-15H,1-2,9-12,22H2,3-5H3,(H,23,26)/b13-8+
InChIKeyZGAFNFWRYXOTDE-MDWZMJQESA-N
MW385.46 g/mol
LogP2.76
Rot. Bonds6

About tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate (PubChem CID 142387415) has the molecular formula C19H29F2N3O3 and a molecular weight of 385.46 g/mol. Its IUPAC name is tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate
PubChem CID142387415
Molecular FormulaC19H29F2N3O3
Molecular Weight385.46 g/mol
Exact Mass385.22
IUPAC Nametert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate
SMILESC=C/C=C(\C=C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C19H29F2N3O3/c1-6-8-13(7-2)19(20,21)15(22)16(25)24-11-9-14(10-12-24)23-17(26)27-18(3,4)5/h6-8,14-15H,1-2,9-12,22H2,3-5H3,(H,23,26)/b13-8+
InChIKeyZGAFNFWRYXOTDE-MDWZMJQESA-N
XLogP2.76
TPSA84.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.46
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate (CID 142387415) is tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate is C=C/C=C(\C=C)C(F)(F)C(N)C(=O)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate?
The InChIKey is ZGAFNFWRYXOTDE-MDWZMJQESA-N. The full InChI is InChI=1S/C19H29F2N3O3/c1-6-8-13(7-2)19(20,21)15(22)16(25)24-11-9-14(10-12-24)23-17(26)27-18(3,4)5/h6-8,14-15H,1-2,9-12,22H2,3-5H3,(H,23,26)/b13-8+.
What are the key properties of tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate has a molecular weight of 385.46 g/mol, XLogP of 2.76, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(4E)-2-amino-4-ethenyl-3,3-difluorohepta-4,6-dienoyl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142387415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).