tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C16H22F2N2O5S — CID 89260936

IUPACtert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(C)(F)F)nc2CC1
InChIInChI=1S/C16H22F2N2O5S/c1-15(2,3)24-14(21)20-9-7-11-5-6-13(19-12(11)8-10-20)25-26(22,23)16(4,17)18/h5-6H,7-10H2,1-4H3
InChIKeyHZWWCKCAMPAKTH-UHFFFAOYSA-N
MW392.42 g/mol
LogP2.74
Rot. Bonds3

About tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 89260936) has the molecular formula C16H22F2N2O5S and a molecular weight of 392.42 g/mol. Its IUPAC name is tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID89260936
Molecular FormulaC16H22F2N2O5S
Molecular Weight392.42 g/mol
Exact Mass392.12
IUPAC Nametert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(C)(F)F)nc2CC1
InChIInChI=1S/C16H22F2N2O5S/c1-15(2,3)24-14(21)20-9-7-11-5-6-13(19-12(11)8-10-20)25-26(22,23)16(4,17)18/h5-6H,7-10H2,1-4H3
InChIKeyHZWWCKCAMPAKTH-UHFFFAOYSA-N
XLogP2.74
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.42
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Analyze tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 159153950
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 7-(trifluoromethylsulfonyloxy)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 21250582
tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 154220323
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 2-(1-cyclobutylpiperidin-4-yl)oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 46853880
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
2-methoxy-6-[(2-methylpropan-2-yl)oxycarbonyl]-7,8-dihydro-5H-1,6-naphthyridine-3-carboxylic acid
CID 167476434
tert-butyl 4-[[7-(trifluoromethylsulfonyloxy)-1,8-naphthyridin-3-yl]amino]piperidine-1-carboxylate
CID 168978860
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 89260936) is tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(OS(=O)(=O)C(C)(F)F)nc2CC1.
What is the InChIKey of tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is HZWWCKCAMPAKTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22F2N2O5S/c1-15(2,3)24-14(21)20-9-7-11-5-6-13(19-12(11)8-10-20)25-26(22,23)16(4,17)18/h5-6H,7-10H2,1-4H3.
What are the key properties of tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 392.42 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 89260936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).