(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide

C13H21FN2O2 — CID 154673362

IUPAC(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C=C(\C)C(C)(C)F.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C8H13F.C5H8N2O2/c1-5-6-7(2)8(3,4)9;6-4(8)3-1-2-7-5(3)9/h5-6H,1H2,2-4H3;3H,1-2H2,(H2,6,8)(H,7,9)/b7-6+;/t;3-/m.0/s1
InChIKeyAVJKQUDBHMHECG-IOBGQZFISA-N
MW256.32 g/mol
LogP1.47
Rot. Bonds3

About (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide

(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide (PubChem CID 154673362) has the molecular formula C13H21FN2O2 and a molecular weight of 256.32 g/mol. Its IUPAC name is (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Name(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
PubChem CID154673362
Molecular FormulaC13H21FN2O2
Molecular Weight256.32 g/mol
Exact Mass256.16
IUPAC Name(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
SMILESC=C/C=C(\C)C(C)(C)F.NC(=O)[C@@H]1CCNC1=O
InChIInChI=1S/C8H13F.C5H8N2O2/c1-5-6-7(2)8(3,4)9;6-4(8)3-1-2-7-5(3)9/h5-6H,1H2,2-4H3;3H,1-2H2,(H2,6,8)(H,7,9)/b7-6+;/t;3-/m.0/s1
InChIKeyAVJKQUDBHMHECG-IOBGQZFISA-N
XLogP1.47
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.32
LogP ≤ 51.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(3S)-N-[(1E,3Z)-1-amino-5-fluorohexa-1,3-dienyl]-1-methyl-2-oxopyrrolidine-3-carboxamide
CID 155055354
(3S,4S)-4-[(3Z)-5-fluoro-4,5-dimethylhexa-1,3-dien-3-yl]-2-oxopyrrolidine-3-carboxamide
CID 162729119
5-oxo-N-[(E)-pent-3-enyl]-1-(2,2,2-trifluoroethyl)pyrrolidine-3-carboxamide
CID 115627852
N-[(E)-pent-3-enyl]-3-(trifluoromethyl)pyrrolidine-3-carboxamide
CID 116034765
(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
CID 154673402
(4E)-4-[(E)-but-2-enylidene]-3-methylpyrrolidin-2-one
CID 88931059
(3E,5Z)-N-methyl-N-[[(3S,4S)-4-methylpyrrolidin-3-yl]methyl]octa-3,5,7-trienamide
CID 89009993
ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
CID 154673401
(3S)-3-(aminomethyl)pyrrolidin-2-one;ethane;formaldehyde;(3Z)-2-methylpenta-1,3-diene
CID 162729113
(3Z)-3-bromo-2-methylpenta-1,3-diene;ethane;(3S)-2-oxopyrrolidine-3-carboxamide
CID 162729115
ethane;(3Z)-2-methylpenta-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide
CID 162729142
7-methylidene-2,3a,5,6-tetrahydro-1H-pyrrolo[3,4-c]azepine-3,4-dione
CID 100934986

Frequently Asked Questions

What is the IUPAC name of (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide (CID 154673362) is (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide is C=C/C=C(\C)C(C)(C)F.NC(=O)[C@@H]1CCNC1=O.
What is the InChIKey of (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
The InChIKey is AVJKQUDBHMHECG-IOBGQZFISA-N. The full InChI is InChI=1S/C8H13F.C5H8N2O2/c1-5-6-7(2)8(3,4)9;6-4(8)3-1-2-7-5(3)9/h5-6H,1H2,2-4H3;3H,1-2H2,(H2,6,8)(H,7,9)/b7-6+;/t;3-/m.0/s1.
What are the key properties of (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide?
(3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide has a molecular weight of 256.32 g/mol, XLogP of 1.47, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-5-fluoro-4,5-dimethylhexa-1,3-diene;(3S)-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154673362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).