tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate

C16H27FN2O2 — CID 123687869

IUPACtert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate
SMILESCC=CC(F)=C(C)N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27FN2O2/c1-6-8-14(17)12(2)19-10-7-9-13(11-19)18-15(20)21-16(3,4)5/h6,8,13H,7,9-11H2,1-5H3,(H,18,20)
InChIKeyHZQBKDCMODBAPO-UHFFFAOYSA-N
MW298.40 g/mol
LogP3.75
Rot. Bonds3

About tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate

tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate (PubChem CID 123687869) has the molecular formula C16H27FN2O2 and a molecular weight of 298.40 g/mol. Its IUPAC name is tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate
PubChem CID123687869
Molecular FormulaC16H27FN2O2
Molecular Weight298.40 g/mol
Exact Mass298.21
IUPAC Nametert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate
SMILESCC=CC(F)=C(C)N1CCCC(NC(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H27FN2O2/c1-6-8-14(17)12(2)19-10-7-9-13(11-19)18-15(20)21-16(3,4)5/h6,8,13H,7,9-11H2,1-5H3,(H,18,20)
InChIKeyHZQBKDCMODBAPO-UHFFFAOYSA-N
XLogP3.75
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.40
LogP ≤ 53.75
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-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate (CID 123687869) is tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate is CC=CC(F)=C(C)N1CCCC(NC(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate?
The InChIKey is HZQBKDCMODBAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27FN2O2/c1-6-8-14(17)12(2)19-10-7-9-13(11-19)18-15(20)21-16(3,4)5/h6,8,13H,7,9-11H2,1-5H3,(H,18,20).
What are the key properties of tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate?
tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate has a molecular weight of 298.40 g/mol, XLogP of 3.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-(3-fluorohexa-2,4-dien-2-yl)piperidin-3-yl]carbamate is sourced from PubChem (CID 123687869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).