tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate

C16H21F2NO3 — CID 146655225

IUPACtert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate
SMILESC=C(/C=C(F)\C=C(/C)F)[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21F2NO3/c1-10(6-13(18)7-11(2)17)12-8-14(20)19(9-12)15(21)22-16(3,4)5/h6-7,12H,1,8-9H2,2-5H3/b11-7+,13-6+/t12-/m0/s1
InChIKeyUQTCNAWRAWDDHC-RVEYNQIKSA-N
MW313.34 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate

tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate (PubChem CID 146655225) has the molecular formula C16H21F2NO3 and a molecular weight of 313.34 g/mol. Its IUPAC name is tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate
PubChem CID146655225
Molecular FormulaC16H21F2NO3
Molecular Weight313.34 g/mol
Exact Mass313.15
IUPAC Nametert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate
SMILESC=C(/C=C(F)\C=C(/C)F)[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H21F2NO3/c1-10(6-13(18)7-11(2)17)12-8-14(20)19(9-12)15(21)22-16(3,4)5/h6-7,12H,1,8-9H2,2-5H3/b11-7+,13-6+/t12-/m0/s1
InChIKeyUQTCNAWRAWDDHC-RVEYNQIKSA-N
XLogP4.05
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.34
LogP ≤ 54.05
H-Bond Donors ≤ 50
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 (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate (CID 146655225) is tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate is C=C(/C=C(F)\C=C(/C)F)[C@H]1CC(=O)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate?
The InChIKey is UQTCNAWRAWDDHC-RVEYNQIKSA-N. The full InChI is InChI=1S/C16H21F2NO3/c1-10(6-13(18)7-11(2)17)12-8-14(20)19(9-12)15(21)22-16(3,4)5/h6-7,12H,1,8-9H2,2-5H3/b11-7+,13-6+/t12-/m0/s1.
What are the key properties of tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate?
tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate has a molecular weight of 313.34 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-[(3E,5E)-4,6-difluorohepta-1,3,5-trien-2-yl]-2-oxopyrrolidine-1-carboxylate is sourced from PubChem (CID 146655225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).