(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one

C16H21F2NO2 — CID 138466386

IUPAC(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C(\C=C(/C)C(=O)N1CCC[C@@H]1C(C)=O)C(C)(F)F
InChIInChI=1S/C16H21F2NO2/c1-5-7-13(16(4,17)18)10-11(2)15(21)19-9-6-8-14(19)12(3)20/h5,7,10,14H,1,6,8-9H2,2-4H3/b11-10+,13-7+/t14-/m1/s1
InChIKeyKORUWJYKSLZKSS-WLHWZSAWSA-N
MW297.35 g/mol
LogP3.28
Rot. Bonds5

About (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one

(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one (PubChem CID 138466386) has the molecular formula C16H21F2NO2 and a molecular weight of 297.35 g/mol. Its IUPAC name is (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one.

Molecular Properties

Compound Name(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one
PubChem CID138466386
Molecular FormulaC16H21F2NO2
Molecular Weight297.35 g/mol
Exact Mass297.15
IUPAC Name(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one
SMILESC=C/C=C(\C=C(/C)C(=O)N1CCC[C@@H]1C(C)=O)C(C)(F)F
InChIInChI=1S/C16H21F2NO2/c1-5-7-13(16(4,17)18)10-11(2)15(21)19-9-6-8-14(19)12(3)20/h5,7,10,14H,1,6,8-9H2,2-4H3/b11-10+,13-7+/t14-/m1/s1
InChIKeyKORUWJYKSLZKSS-WLHWZSAWSA-N
XLogP3.28
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one?
The IUPAC name of (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one (CID 138466386) is (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one.
What is the SMILES notation for (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one?
The canonical SMILES for (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one is C=C/C=C(\C=C(/C)C(=O)N1CCC[C@@H]1C(C)=O)C(C)(F)F.
What is the InChIKey of (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one?
The InChIKey is KORUWJYKSLZKSS-WLHWZSAWSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-5-7-13(16(4,17)18)10-11(2)15(21)19-9-6-8-14(19)12(3)20/h5,7,10,14H,1,6,8-9H2,2-4H3/b11-10+,13-7+/t14-/m1/s1.
What are the key properties of (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one?
(2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one has a molecular weight of 297.35 g/mol, XLogP of 3.28, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-1-[(2R)-2-acetylpyrrolidin-1-yl]-4-(1,1-difluoroethyl)-2-methylhepta-2,4,6-trien-1-one is sourced from PubChem (CID 138466386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).