ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide

C15H25FN2O2 — CID 154673401

IUPACethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C(/C=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O.CC
InChIInChI=1S/C13H19FN2O2.C2H6/c1-7(5-8(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17;1-2/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18);1-2H3/b8-5+;/t9-,10+;/m1./s1
InChIKeyMIKYPZJJPIFEED-IXGCEUQMSA-N
MW284.38 g/mol
LogP2.11
Rot. Bonds4

About ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide

ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide (PubChem CID 154673401) has the molecular formula C15H25FN2O2 and a molecular weight of 284.38 g/mol. Its IUPAC name is ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide.

Molecular Properties

Compound Nameethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
PubChem CID154673401
Molecular FormulaC15H25FN2O2
Molecular Weight284.38 g/mol
Exact Mass284.19
IUPAC Nameethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide
SMILESC=C(/C=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O.CC
InChIInChI=1S/C13H19FN2O2.C2H6/c1-7(5-8(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17;1-2/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18);1-2H3/b8-5+;/t9-,10+;/m1./s1
InChIKeyMIKYPZJJPIFEED-IXGCEUQMSA-N
XLogP2.11
TPSA72.19 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide?
The IUPAC name of ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide (CID 154673401) is ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide.
What is the SMILES notation for ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide?
The canonical SMILES for ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide is C=C(/C=C(\C)C(C)(C)F)[C@H]1CNC(=O)[C@@H]1C(N)=O.CC.
What is the InChIKey of ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide?
The InChIKey is MIKYPZJJPIFEED-IXGCEUQMSA-N. The full InChI is InChI=1S/C13H19FN2O2.C2H6/c1-7(5-8(2)13(3,4)14)9-6-16-12(18)10(9)11(15)17;1-2/h5,9-10H,1,6H2,2-4H3,(H2,15,17)(H,16,18);1-2H3/b8-5+;/t9-,10+;/m1./s1.
What are the key properties of ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide?
ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide has a molecular weight of 284.38 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;(3S,4S)-4-[(3E)-5-fluoro-4,5-dimethylhexa-1,3-dien-2-yl]-2-oxopyrrolidine-3-carboxamide is sourced from PubChem (CID 154673401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).