tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate

C16H21NO2 — CID 171146540

IUPACtert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCc2ccccc2C1
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-11-7-6-9-13-8-4-5-10-14(13)12-17/h4-8,10H,9,11-12H2,1-3H3
InChIKeyXKYOIFZPYIHIOA-UHFFFAOYSA-N
MW259.35 g/mol
LogP3.54
Rot. Bonds

About tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate

tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate (PubChem CID 171146540) has the molecular formula C16H21NO2 and a molecular weight of 259.35 g/mol. Its IUPAC name is tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
PubChem CID171146540
Molecular FormulaC16H21NO2
Molecular Weight259.35 g/mol
Exact Mass259.16
IUPAC Nametert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=CCc2ccccc2C1
InChIInChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-11-7-6-9-13-8-4-5-10-14(13)12-17/h4-8,10H,9,11-12H2,1-3H3
InChIKeyXKYOIFZPYIHIOA-UHFFFAOYSA-N
XLogP3.54
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.35
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 2,5-dihydropyrrole-1-carboxylate;ethane
CID 143412058
tert-butyl 4,4-dimethyl-3,5-dihydro-1H-2-benzazepine-2-carboxylate
CID 126754124
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 3-(5,6-dihydrobenzo[b][1]benzazepin-11-yl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 126690557
tert-butyl 3-phenyl-2,5-dihydropyrrole-1-carboxylate
CID 58641264
tert-butyl (3R,4R)-3-(1,3-dihydroisoindol-2-yl)-4-hydroxypyrrolidine-1-carboxylate
CID 126846450
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 5-(benzylamino)-1,3-dihydroisoindole-2-carboxylate
CID 130845519
2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-dihydroisoindole-4-carboxylic acid
CID 57415656

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate?
The IUPAC name of tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate (CID 171146540) is tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate.
What is the SMILES notation for tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate?
The canonical SMILES for tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate is CC(C)(C)OC(=O)N1CC=CCc2ccccc2C1.
What is the InChIKey of tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate?
The InChIKey is XKYOIFZPYIHIOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO2/c1-16(2,3)19-15(18)17-11-7-6-9-13-8-4-5-10-14(13)12-17/h4-8,10H,9,11-12H2,1-3H3.
What are the key properties of tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate?
tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate has a molecular weight of 259.35 g/mol, XLogP of 3.54, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-dihydro-1H-2-benzazocine-2-carboxylate is sourced from PubChem (CID 171146540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).