tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate

C17H25NO2 — CID 126754124

IUPACtert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCC1(C)Cc2ccccc2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO2/c1-16(2,3)20-15(19)18-11-14-9-7-6-8-13(14)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3
InChIKeyQLIYICJBQHUDQF-UHFFFAOYSA-N
MW275.39 g/mol
LogP4.01
Rot. Bonds

About tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate

tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate (PubChem CID 126754124) has the molecular formula C17H25NO2 and a molecular weight of 275.39 g/mol. Its IUPAC name is tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
PubChem CID126754124
Molecular FormulaC17H25NO2
Molecular Weight275.39 g/mol
Exact Mass275.19
IUPAC Nametert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
SMILESCC1(C)Cc2ccccc2CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H25NO2/c1-16(2,3)20-15(19)18-11-14-9-7-6-8-13(14)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3
InChIKeyQLIYICJBQHUDQF-UHFFFAOYSA-N
XLogP4.01
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.39
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

tert-butyl 4-methylspiro[1,3-dithiolane-2,4'-3,5-dihydro-1H-2-benzazepine]-2'-carboxylate
CID 91498331
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
CID 171146540
tert-butyl 2-methyl-2-(2-methylpropyl)-3,5-dihydro-1,4-benzoxazepine-4-carboxylate
CID 129025148
tert-butyl 4-(1,3-dihydroisoindole-2-carbonyl)piperidine-1-carboxylate
CID 169094693
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
tert-butyl (4R)-4-hydroxy-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 95735407
tert-butyl 7-bromo-4,4-dimethyl-1,3-dihydroisoquinoline-2-carboxylate
CID 22626861
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
tert-butyl spiro[bicyclo[4.2.0]octa-1,3,5-triene-7,4'-piperidine]-1'-carboxylate
CID 146553615
tert-butyl 3-[(1,3-dihydroisoindole-2-carbonylamino)methyl]azetidine-1-carboxylate
CID 68756072
(4S)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-4-carboxylic acid
CID 96968919
tert-butyl 1-oxido-7,8-dihydro-5H-1,6-naphthyridin-1-ium-6-carboxylate
CID 11334192

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate?
The IUPAC name of tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate (CID 126754124) is tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate.
What is the SMILES notation for tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate?
The canonical SMILES for tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate is CC1(C)Cc2ccccc2CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate?
The InChIKey is QLIYICJBQHUDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO2/c1-16(2,3)20-15(19)18-11-14-9-7-6-8-13(14)10-17(4,5)12-18/h6-9H,10-12H2,1-5H3.
What are the key properties of tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate?
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate has a molecular weight of 275.39 g/mol, XLogP of 4.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate is sourced from PubChem (CID 126754124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).