3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate

C19H23NO7 — CID 58928029

IUPAC3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate
SMILESCOC(=O)C1(OC(C)=O)Cc2ccccc2C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO7/c1-12(21)26-19(16(23)25-5)10-13-8-6-7-9-14(13)15(22)11-20(19)17(24)27-18(2,3)4/h6-9H,10-11H2,1-5H3
InChIKeyXSLPSUISFCPSTB-UHFFFAOYSA-N
MW377.39 g/mol
LogP2.09
Rot. Bonds2

About 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate

3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate (PubChem CID 58928029) has the molecular formula C19H23NO7 and a molecular weight of 377.39 g/mol. Its IUPAC name is 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate.

Molecular Properties

Compound Name3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate
PubChem CID58928029
Molecular FormulaC19H23NO7
Molecular Weight377.39 g/mol
Exact Mass377.15
IUPAC Name3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate
SMILESCOC(=O)C1(OC(C)=O)Cc2ccccc2C(=O)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C19H23NO7/c1-12(21)26-19(16(23)25-5)10-13-8-6-7-9-14(13)15(22)11-20(19)17(24)27-18(2,3)4/h6-9H,10-11H2,1-5H3
InChIKeyXSLPSUISFCPSTB-UHFFFAOYSA-N
XLogP2.09
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.39
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 4-oxospiro[3H-isoquinoline-1,1'-cyclopropane]-2-carboxylate
CID 175526815
tert-butyl 5-oxo-2,4-dihydro-1H-3-benzazepine-3-carboxylate
CID 178199983
tert-butyl 5-oxo-3,4-dihydro-1H-2-benzazepine-2-carboxylate
CID 71744311
2-O-tert-butyl 1-O-methyl 1-benzyl-3H-isoindole-1,2-dicarboxylate
CID 142960074
tert-butyl (2S)-2-hydroxy-3-oxo-1H-indene-2-carboxylate
CID 15965724
tert-butyl 2-methyl-4-oxo-2-phenylpyrrolidine-1-carboxylate
CID 86605055
methyl (2S)-2-[(R)-[(2-methylpropan-2-yl)oxycarbonylamino]-phenylmethyl]-3-oxo-1H-indene-2-carboxylate
CID 134973026
methyl 3-oxo-2-(2-oxopropyl)-1H-indene-2-carboxylate
CID 134850202
methyl (3S)-3-methyl-1-oxo-4H-isochromene-3-carboxylate
CID 907846
dimethyl 2-acetyl-1,4-dihydroisoquinoline-3,3-dicarboxylate;ethane
CID 91056359
2-O-tert-butyl 3-O-methyl (3S)-3,4-dihydro-1H-isoquinoline-2,3-dicarboxylate
CID 15500146
tert-butyl 2-(1,4-diacetyloxynaphthalen-2-yl)-3-oxo-1H-indene-2-carboxylate
CID 134833199

Frequently Asked Questions

What is the IUPAC name of 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate?
The IUPAC name of 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate (CID 58928029) is 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate.
What is the SMILES notation for 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate?
The canonical SMILES for 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate is COC(=O)C1(OC(C)=O)Cc2ccccc2C(=O)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate?
The InChIKey is XSLPSUISFCPSTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO7/c1-12(21)26-19(16(23)25-5)10-13-8-6-7-9-14(13)15(22)11-20(19)17(24)27-18(2,3)4/h6-9H,10-11H2,1-5H3.
What are the key properties of 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate?
3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate has a molecular weight of 377.39 g/mol, XLogP of 2.09, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-tert-butyl 2-O-methyl 2-acetyloxy-5-oxo-1,4-dihydro-3-benzazepine-2,3-dicarboxylate is sourced from PubChem (CID 58928029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).