(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide

C16H22FNO2 — CID 15306468

IUPAC(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
SMILESC=CC[C@](C)(F)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H22FNO2/c1-5-11-16(3,17)15(20)18(4)12(2)14(19)13-9-7-6-8-10-13/h5-10,12,14,19H,1,11H2,2-4H3/t12-,14+,16-/m0/s1
InChIKeyMEUVDAXLLBWHLF-BJJXKVORSA-N
MW279.36 g/mol
LogP2.87
Rot. Bonds6

About (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide

(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide (PubChem CID 15306468) has the molecular formula C16H22FNO2 and a molecular weight of 279.36 g/mol. Its IUPAC name is (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide.

Molecular Properties

Compound Name(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
PubChem CID15306468
Molecular FormulaC16H22FNO2
Molecular Weight279.36 g/mol
Exact Mass279.16
IUPAC Name(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide
SMILESC=CC[C@](C)(F)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1
InChIInChI=1S/C16H22FNO2/c1-5-11-16(3,17)15(20)18(4)12(2)14(19)13-9-7-6-8-10-13/h5-10,12,14,19H,1,11H2,2-4H3/t12-,14+,16-/m0/s1
InChIKeyMEUVDAXLLBWHLF-BJJXKVORSA-N
XLogP2.87
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.36
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide?
The IUPAC name of (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide (CID 15306468) is (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide.
What is the SMILES notation for (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide?
The canonical SMILES for (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide is C=CC[C@](C)(F)C(=O)N(C)[C@@H](C)[C@@H](O)c1ccccc1.
What is the InChIKey of (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide?
The InChIKey is MEUVDAXLLBWHLF-BJJXKVORSA-N. The full InChI is InChI=1S/C16H22FNO2/c1-5-11-16(3,17)15(20)18(4)12(2)14(19)13-9-7-6-8-10-13/h5-10,12,14,19H,1,11H2,2-4H3/t12-,14+,16-/m0/s1.
What are the key properties of (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide?
(2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide has a molecular weight of 279.36 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-fluoro-N-[(1S,2S)-1-hydroxy-1-phenylpropan-2-yl]-N,2-dimethylpent-4-enamide is sourced from PubChem (CID 15306468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).