tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate

C18H28FN3O2 — CID 142349654

IUPACtert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate
SMILESC/C=C(C#N)\C(=C(\F)CC)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28FN3O2/c1-6-13(12-20)16(15(19)7-2)22-10-8-14(9-11-22)21-17(23)24-18(3,4)5/h6,14H,7-11H2,1-5H3,(H,21,23)/b13-6-,16-15-
InChIKeyWYLJREMPJQFJJF-XTTIQGLUSA-N
MW337.44 g/mol
LogP4.04
Rot. Bonds4

About tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate

tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate (PubChem CID 142349654) has the molecular formula C18H28FN3O2 and a molecular weight of 337.44 g/mol. Its IUPAC name is tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate
PubChem CID142349654
Molecular FormulaC18H28FN3O2
Molecular Weight337.44 g/mol
Exact Mass337.22
IUPAC Nametert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate
SMILESC/C=C(C#N)\C(=C(\F)CC)N1CCC(NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H28FN3O2/c1-6-13(12-20)16(15(19)7-2)22-10-8-14(9-11-22)21-17(23)24-18(3,4)5/h6,14H,7-11H2,1-5H3,(H,21,23)/b13-6-,16-15-
InChIKeyWYLJREMPJQFJJF-XTTIQGLUSA-N
XLogP4.04
TPSA65.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.44
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate?
The IUPAC name of tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate (CID 142349654) is tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate is C/C=C(C#N)\C(=C(\F)CC)N1CCC(NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate?
The InChIKey is WYLJREMPJQFJJF-XTTIQGLUSA-N. The full InChI is InChI=1S/C18H28FN3O2/c1-6-13(12-20)16(15(19)7-2)22-10-8-14(9-11-22)21-17(23)24-18(3,4)5/h6,14H,7-11H2,1-5H3,(H,21,23)/b13-6-,16-15-.
What are the key properties of tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate?
tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate has a molecular weight of 337.44 g/mol, XLogP of 4.04, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[(2E,4Z)-3-cyano-5-fluorohepta-2,4-dien-4-yl]piperidin-4-yl]carbamate is sourced from PubChem (CID 142349654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).