tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate

C16H24F2N2O2 — CID 146633810

IUPACtert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate
SMILESC=C(/C=C(F)\C(F)=C/C)[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-6-12(17)13(18)7-10(2)11-8-19-9-14(11)20-15(21)22-16(3,4)5/h6-7,11,14,19H,2,8-9H2,1,3-5H3,(H,20,21)/b12-6+,13-7+/t11-,14+/m0/s1
InChIKeyZZERQVWJFMEYCZ-WPUUADEVSA-N
MW314.38 g/mol
LogP3.38
Rot. Bonds4

About tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate

tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate (PubChem CID 146633810) has the molecular formula C16H24F2N2O2 and a molecular weight of 314.38 g/mol. Its IUPAC name is tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate
PubChem CID146633810
Molecular FormulaC16H24F2N2O2
Molecular Weight314.38 g/mol
Exact Mass314.18
IUPAC Nametert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate
SMILESC=C(/C=C(F)\C(F)=C/C)[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C
InChIInChI=1S/C16H24F2N2O2/c1-6-12(17)13(18)7-10(2)11-8-19-9-14(11)20-15(21)22-16(3,4)5/h6-7,11,14,19H,2,8-9H2,1,3-5H3,(H,20,21)/b12-6+,13-7+/t11-,14+/m0/s1
InChIKeyZZERQVWJFMEYCZ-WPUUADEVSA-N
XLogP3.38
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.38
LogP ≤ 53.38
H-Bond Donors ≤ 52
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-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate (CID 146633810) is tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate is C=C(/C=C(F)\C(F)=C/C)[C@@H]1CNC[C@H]1NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate?
The InChIKey is ZZERQVWJFMEYCZ-WPUUADEVSA-N. The full InChI is InChI=1S/C16H24F2N2O2/c1-6-12(17)13(18)7-10(2)11-8-19-9-14(11)20-15(21)22-16(3,4)5/h6-7,11,14,19H,2,8-9H2,1,3-5H3,(H,20,21)/b12-6+,13-7+/t11-,14+/m0/s1.
What are the key properties of tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate?
tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate has a molecular weight of 314.38 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S,4R)-4-[(3E,5E)-4,5-difluorohepta-1,3,5-trien-2-yl]pyrrolidin-3-yl]carbamate is sourced from PubChem (CID 146633810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).