2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate

C15H17FO4 — CID 118312008

IUPAC2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)[C@@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C15H17FO4/c1-15(2,3)14(18)20-13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12H,4,6H2,1-3H3/t12-/m0/s1
InChIKeyFBGHCHLTYNWQDG-LBPRGKRZSA-N
MW280.30 g/mol
LogP2.64
Rot. Bonds1

About 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate

2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate (PubChem CID 118312008) has the molecular formula C15H17FO4 and a molecular weight of 280.30 g/mol. Its IUPAC name is 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate.

Molecular Properties

Compound Name2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
PubChem CID118312008
Molecular FormulaC15H17FO4
Molecular Weight280.30 g/mol
Exact Mass280.11
IUPAC Name2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
SMILESCC(C)(C)C(=O)OC(=O)[C@@H]1CCc2cc(F)ccc2O1
InChIInChI=1S/C15H17FO4/c1-15(2,3)14(18)20-13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12H,4,6H2,1-3H3/t12-/m0/s1
InChIKeyFBGHCHLTYNWQDG-LBPRGKRZSA-N
XLogP2.64
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.30
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 71249243
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;hydrate
CID 141330874
prop-2-enyl 6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate
CID 68654698
2-chloro-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone;ethane
CID 143652551
1-[(2R)-6-fluoro-3,4-dihydro-2H-chromen-2-yl]-2-hydroxyethanone
CID 71249247
2-[dimethyl(oxo)-λ6-sulfanylidene]-1-(6-fluoro-3,4-dihydro-2H-chromen-2-yl)ethanone
CID 59245322
1-(3,4-dihydro-2H-chromen-2-yl)-2,2-dimethylpropan-1-one
CID 23567144
6-fluoro-3,4-dihydro-2H-chromene-2-carboxylic acid;piperidine-1-carboxamide
CID 69467319
propan-2-yl (2R)-6-bromo-3,4-dihydro-2H-chromene-2-carboxylate
CID 137347530
(2S)-6-fluoro-2-propan-2-yl-3,4-dihydro-2H-chromene
CID 129390775
N-[4-cyano-3-(trifluoromethyl)phenyl]-6-fluoro-3,4-dihydro-2H-chromene-2-carboxamide
CID 11417179
amino 3,4-dihydro-2H-chromene-2-carboxylate
CID 59060293

Frequently Asked Questions

What is the IUPAC name of 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The IUPAC name of 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate (CID 118312008) is 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate.
What is the SMILES notation for 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The canonical SMILES for 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate is CC(C)(C)C(=O)OC(=O)[C@@H]1CCc2cc(F)ccc2O1.
What is the InChIKey of 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
The InChIKey is FBGHCHLTYNWQDG-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H17FO4/c1-15(2,3)14(18)20-13(17)12-6-4-9-8-10(16)5-7-11(9)19-12/h5,7-8,12H,4,6H2,1-3H3/t12-/m0/s1.
What are the key properties of 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate?
2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate has a molecular weight of 280.30 g/mol, XLogP of 2.64, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethylpropanoyl (2S)-6-fluoro-3,4-dihydro-2H-chromene-2-carboxylate is sourced from PubChem (CID 118312008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).