(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one

C12H20FNO — CID 14982377

IUPAC(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](F)C(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C12H20FNO/c1-5-8(2)11(13)12(15)14-9(3)6-7-10(14)4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11-/m0/s1
InChIKeyQVYUXQKUEFXRCK-ZDCRXTMVSA-N
MW213.30 g/mol
LogP2.55
Rot. Bonds3

About (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one

(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one (PubChem CID 14982377) has the molecular formula C12H20FNO and a molecular weight of 213.30 g/mol. Its IUPAC name is (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one.

Molecular Properties

Compound Name(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one
PubChem CID14982377
Molecular FormulaC12H20FNO
Molecular Weight213.30 g/mol
Exact Mass213.15
IUPAC Name(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one
SMILESC=C[C@H](C)[C@H](F)C(=O)N1[C@H](C)CC[C@H]1C
InChIInChI=1S/C12H20FNO/c1-5-8(2)11(13)12(15)14-9(3)6-7-10(14)4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11-/m0/s1
InChIKeyQVYUXQKUEFXRCK-ZDCRXTMVSA-N
XLogP2.55
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.30
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one?
The IUPAC name of (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one (CID 14982377) is (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one.
What is the SMILES notation for (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one?
The canonical SMILES for (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one is C=C[C@H](C)[C@H](F)C(=O)N1[C@H](C)CC[C@H]1C.
What is the InChIKey of (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one?
The InChIKey is QVYUXQKUEFXRCK-ZDCRXTMVSA-N. The full InChI is InChI=1S/C12H20FNO/c1-5-8(2)11(13)12(15)14-9(3)6-7-10(14)4/h5,8-11H,1,6-7H2,2-4H3/t8-,9+,10+,11-/m0/s1.
What are the key properties of (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one?
(2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one has a molecular weight of 213.30 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S)-1-[(2R,5R)-2,5-dimethylpyrrolidin-1-yl]-2-fluoro-3-methylpent-4-en-1-one is sourced from PubChem (CID 14982377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).