2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride

C16H19FO4 — CID 177478301

IUPAC2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
SMILESCC(C)(C)[C@@H]1OC(=O)C(C(Cc2ccccc2)C(=O)F)O1
InChIInChI=1S/C16H19FO4/c1-16(2,3)15-20-12(14(19)21-15)11(13(17)18)9-10-7-5-4-6-8-10/h4-8,11-12,15H,9H2,1-3H3/t11?,12?,15-/m0/s1
InChIKeyASOUMWRQJXNAMJ-QOZQQMKHSA-N
MW294.32 g/mol
LogP2.66
Rot. Bonds4

About 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride

2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride (PubChem CID 177478301) has the molecular formula C16H19FO4 and a molecular weight of 294.32 g/mol. Its IUPAC name is 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride.

Molecular Properties

Compound Name2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
PubChem CID177478301
Molecular FormulaC16H19FO4
Molecular Weight294.32 g/mol
Exact Mass294.13
IUPAC Name2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride
SMILESCC(C)(C)[C@@H]1OC(=O)C(C(Cc2ccccc2)C(=O)F)O1
InChIInChI=1S/C16H19FO4/c1-16(2,3)15-20-12(14(19)21-15)11(13(17)18)9-10-7-5-4-6-8-10/h4-8,11-12,15H,9H2,1-3H3/t11?,12?,15-/m0/s1
InChIKeyASOUMWRQJXNAMJ-QOZQQMKHSA-N
XLogP2.66
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.32
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2R,5R,6R)-2-tert-butyl-6-methyl-5-[(1S)-1-phenylbutyl]-1,3-dioxan-4-one
CID 14739252
3-benzyl-2,2-dimethyl-4-phenylbutanamide
CID 175211278
2-(2,4-dioxooxolan-3-yl)-3-phenylpropanoic acid
CID 70937429
magnesium;2-benzyl-3-fluoro-3-oxopropanoic acid;hydride
CID 173293862
tert-butyl N-[(1S)-1-[(1R,2S,5S)-4-oxo-3-oxabicyclo[3.1.0]hexan-2-yl]-2-phenylethyl]carbamate
CID 100990528
(1R)-2-phenyl-1-[(2S,3S)-3-trimethylsilyloxiran-2-yl]ethanol
CID 134987697
1-[(2S,4R,6S)-2-tert-butyl-6-(2-phenylethyl)-1,3-dioxan-4-yl]propan-2-one
CID 101262655
(3S,4R)-4-methyl-3-[(3S)-3-methyl-2-oxo-4-phenylbutyl]oxetan-2-one
CID 157439967
2-(2,2-difluorocyclopropyl)-3-phenylpropanoic acid
CID 152581372
tert-butyl N-[(1S)-1-(4-methyl-5-oxo-2H-furan-2-yl)-2-phenylethyl]carbamate
CID 11507971
ethyl (2S,3R)-2-(benzhydrylideneamino)-3-[(2R,4R,5R)-2-tert-butyl-4-methyl-6-oxo-1,3-dioxan-5-yl]-3-phenylpropanoate
CID 101086394
2-chloro-4,4-dimethyl-1-phenylpentan-3-one
CID 82184980

Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride?
The IUPAC name of 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride (CID 177478301) is 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride.
What is the SMILES notation for 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride?
The canonical SMILES for 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride is CC(C)(C)[C@@H]1OC(=O)C(C(Cc2ccccc2)C(=O)F)O1.
What is the InChIKey of 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride?
The InChIKey is ASOUMWRQJXNAMJ-QOZQQMKHSA-N. The full InChI is InChI=1S/C16H19FO4/c1-16(2,3)15-20-12(14(19)21-15)11(13(17)18)9-10-7-5-4-6-8-10/h4-8,11-12,15H,9H2,1-3H3/t11?,12?,15-/m0/s1.
What are the key properties of 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride?
2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride has a molecular weight of 294.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-tert-butyl-5-oxo-1,3-dioxolan-4-yl]-3-phenylpropanoyl fluoride is sourced from PubChem (CID 177478301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).