ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate

C20H27NO6 — CID 10134195

IUPACditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccc(O)cc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)14-10-8-12-7-9-13(22)11-15(12)21(16(14)23)18(25)27-20(4,5)6/h7,9,11,14,22H,8,10H2,1-6H3
InChIKeyICZMPYDUIWOLBB-UHFFFAOYSA-N
MW377.44 g/mol
LogP3.56
Rot. Bonds1

About ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate

ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate (PubChem CID 10134195) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate.

Molecular Properties

Compound Nameditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
PubChem CID10134195
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Nameditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate
SMILESCC(C)(C)OC(=O)C1CCc2ccc(O)cc2N(C(=O)OC(C)(C)C)C1=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)26-17(24)14-10-8-12-7-9-13(22)11-15(12)21(16(14)23)18(25)27-20(4,5)6/h7,9,11,14,22H,8,10H2,1-6H3
InChIKeyICZMPYDUIWOLBB-UHFFFAOYSA-N
XLogP3.56
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (3S)-1-(2-amino-2-oxoethyl)-8-methoxy-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 57449423
tert-butyl 5-hydroxy-2-oxo-3H-indole-1-carboxylate
CID 155928671
tert-butyl 6-hydroxy-2-methyl-2,3-dihydroindole-1-carboxylate
CID 130067891
tert-butyl (2S)-2-carbamoyl-6-hydroxy-2,3-dihydroindole-1-carboxylate
CID 139568880
tert-butyl (3R)-1-ethyl-8-methoxy-7-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]-2-oxo-4,5-dihydro-3H-1-benzazepine-3-carboxylate
CID 23558898
2-O-tert-butyl 1-O-ethyl 7-hydroxy-3,4-dihydro-1H-isoquinoline-1,2-dicarboxylate
CID 69059960
tert-butyl 6-bromo-2-oxo-3H-indole-1-carboxylate
CID 58154275
2-O-tert-butyl 3-O-ethyl (3S)-7-hydroxy-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 18394395
tert-butyl 4-(2,5-dihydroxyphenyl)piperazine-1-carboxylate
CID 121260807
tert-butyl 2-oxocyclopentane-1-carboxylate
CID 11052317
tert-butyl N-[2-(6-hydroxy-2,3-dihydroindol-1-yl)ethyl]carbamate
CID 143796003
6-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 58902236

Frequently Asked Questions

What is the IUPAC name of ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate?
The IUPAC name of ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate (CID 10134195) is ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate.
What is the SMILES notation for ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate?
The canonical SMILES for ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate is CC(C)(C)OC(=O)C1CCc2ccc(O)cc2N(C(=O)OC(C)(C)C)C1=O.
What is the InChIKey of ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate?
The InChIKey is ICZMPYDUIWOLBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)26-17(24)14-10-8-12-7-9-13(22)11-15(12)21(16(14)23)18(25)27-20(4,5)6/h7,9,11,14,22H,8,10H2,1-6H3.
What are the key properties of ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate?
ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate has a molecular weight of 377.44 g/mol, XLogP of 3.56, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ditert-butyl 8-hydroxy-2-oxo-4,5-dihydro-3H-1-benzazepine-1,3-dicarboxylate is sourced from PubChem (CID 10134195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).