(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one

C15H22FNO — CID 166973422

IUPAC(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@H]1C(=O)NC[C@@H]1C(=C)/C=C(\C)C(C)(C)F
InChIInChI=1S/C15H22FNO/c1-9(2)13-12(8-17-14(13)18)10(3)7-11(4)15(5,6)16/h7,12-13H,1,3,8H2,2,4-6H3,(H,17,18)/b11-7+/t12-,13-/m1/s1
InChIKeyRKNSGDKQSHUVTK-PGJRDNSLSA-N
MW251.34 g/mol
LogP3.18
Rot. Bonds4

About (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one

(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one (PubChem CID 166973422) has the molecular formula C15H22FNO and a molecular weight of 251.34 g/mol. Its IUPAC name is (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one.

Molecular Properties

Compound Name(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
PubChem CID166973422
Molecular FormulaC15H22FNO
Molecular Weight251.34 g/mol
Exact Mass251.17
IUPAC Name(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one
SMILESC=C(C)[C@H]1C(=O)NC[C@@H]1C(=C)/C=C(\C)C(C)(C)F
InChIInChI=1S/C15H22FNO/c1-9(2)13-12(8-17-14(13)18)10(3)7-11(4)15(5,6)16/h7,12-13H,1,3,8H2,2,4-6H3,(H,17,18)/b11-7+/t12-,13-/m1/s1
InChIKeyRKNSGDKQSHUVTK-PGJRDNSLSA-N
XLogP3.18
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.34
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one?
The IUPAC name of (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one (CID 166973422) is (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one.
What is the SMILES notation for (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one?
The canonical SMILES for (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one is C=C(C)[C@H]1C(=O)NC[C@@H]1C(=C)/C=C(\C)C(C)(C)F.
What is the InChIKey of (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one?
The InChIKey is RKNSGDKQSHUVTK-PGJRDNSLSA-N. The full InChI is InChI=1S/C15H22FNO/c1-9(2)13-12(8-17-14(13)18)10(3)7-11(4)15(5,6)16/h7,12-13H,1,3,8H2,2,4-6H3,(H,17,18)/b11-7+/t12-,13-/m1/s1.
What are the key properties of (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one?
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one has a molecular weight of 251.34 g/mol, XLogP of 3.18, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-3-prop-1-en-2-ylpyrrolidin-2-one is sourced from PubChem (CID 166973422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).