tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate

C16H20F2N2O4 — CID 68679505

IUPACtert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)c2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C16H20F2N2O4/c1-15(2,3)24-14(21)20-6-4-5-10(19)9-7-12-13(8-11(9)20)23-16(17,18)22-12/h7-8,10H,4-6,19H2,1-3H3
InChIKeyCLLHUSNFOCXEBU-UHFFFAOYSA-N
MW342.34 g/mol
LogP3.54
Rot. Bonds

About tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate

tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate (PubChem CID 68679505) has the molecular formula C16H20F2N2O4 and a molecular weight of 342.34 g/mol. Its IUPAC name is tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate
PubChem CID68679505
Molecular FormulaC16H20F2N2O4
Molecular Weight342.34 g/mol
Exact Mass342.14
IUPAC Nametert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC(N)c2cc3c(cc21)OC(F)(F)O3
InChIInChI=1S/C16H20F2N2O4/c1-15(2,3)24-14(21)20-6-4-5-10(19)9-7-12-13(8-11(9)20)23-16(17,18)22-12/h7-8,10H,4-6,19H2,1-3H3
InChIKeyCLLHUSNFOCXEBU-UHFFFAOYSA-N
XLogP3.54
TPSA74.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.34
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate with MolForge

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Related Compounds

tert-butyl (3R)-3-amino-2-oxopiperidine-1-carboxylate
CID 131152423
tert-butyl 4-amino-7-methyl-3,4-dihydro-2H-quinoline-1-carboxylate
CID 155571856
tert-butyl 4-amino-3,4-dihydro-2H-quinoline-1-carboxylate
CID 18337536
tert-butyl 5-(trifluoromethyl)-2,3,4,5-tetrahydro-1-benzazepine-1-carboxylate
CID 90893433
tert-butyl (4R)-4-amino-6-(2-azaspiro[5.5]undecan-2-ylmethyl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 134338862
tert-butyl 3-bromo-2-oxopiperidine-1-carboxylate
CID 86276594
tert-butyl 3-[(2,2-difluoro-1,3-benzodioxol-5-yl)methyl]pyrrolidine-1-carboxylate
CID 66974052
7-fluoro-1-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-2H-quinoline-4-carboxylic acid
CID 83763781
tert-butyl 6-(2-aminopropan-2-yl)-3,4-dihydro-2H-quinoline-1-carboxylate
CID 117469429
tert-butyl 3-methyl-2-oxopiperidine-1-carboxylate
CID 10846260
tert-butyl 6-fluoro-3,4-dihydro-2H-quinoline-1-carboxylate
CID 14175818
2,2-difluoro-9-oxo-7,8-dihydro-6H-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylic acid
CID 141129023

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate?
The IUPAC name of tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate (CID 68679505) is tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate.
What is the SMILES notation for tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate?
The canonical SMILES for tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate is CC(C)(C)OC(=O)N1CCCC(N)c2cc3c(cc21)OC(F)(F)O3.
What is the InChIKey of tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate?
The InChIKey is CLLHUSNFOCXEBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20F2N2O4/c1-15(2,3)24-14(21)20-6-4-5-10(19)9-7-12-13(8-11(9)20)23-16(17,18)22-12/h7-8,10H,4-6,19H2,1-3H3.
What are the key properties of tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate?
tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate has a molecular weight of 342.34 g/mol, XLogP of 3.54, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-amino-2,2-difluoro-6,7,8,9-tetrahydro-[1,3]dioxolo[4,5-h][1]benzazepine-5-carboxylate is sourced from PubChem (CID 68679505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).