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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).