1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate

C16H21NO5 — CID 175186616

IUPAC1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(=C=O)C=CC=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-6-21-14(19)13-12(10-18)9-7-8-11(2)17(13)15(20)22-16(3,4)5/h7-9,13H,6H2,1-5H3
InChIKeyIIAXNMJDBZHHMK-UHFFFAOYSA-N
MW307.35 g/mol
LogP2.39
Rot. Bonds2

About 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate

1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate (PubChem CID 175186616) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate
PubChem CID175186616
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate
SMILESCCOC(=O)C1C(=C=O)C=CC=C(C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H21NO5/c1-6-21-14(19)13-12(10-18)9-7-8-11(2)17(13)15(20)22-16(3,4)5/h7-9,13H,6H2,1-5H3
InChIKeyIIAXNMJDBZHHMK-UHFFFAOYSA-N
XLogP2.39
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036
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CID 11302697
1-O-tert-butyl 2-O,4-O-diethyl (2S)-5-oxopyrrolidine-1,2,4-tricarboxylate
CID 171733199
1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
CID 175730521
2-O-tert-butyl 6-O-ethyl (3S,6R)-3-(hydroxymethyl)-3,6-dihydrooxazine-2,6-dicarboxylate
CID 71467074
1-O-tert-butyl 3-O,4-O-diethyl (3S)-pyrrolidine-1,3,4-tricarboxylate
CID 91654881
1-O-tert-butyl 2-O-ethyl (2S,3S)-3-hydroxypiperidine-1,2-dicarboxylate
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1-O-tert-butyl 3-O-ethyl (3R,4R)-4-(trifluoromethyl)pyrrolidine-1,3-dicarboxylate
CID 89456899
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 3-O-ethyl (3S,4R)-4-hydroxypiperidine-1,3-dicarboxylate
CID 10492484
1-O-tert-butyl 3-O-ethyl (3S)-5-oxopiperidine-1,3-dicarboxylate
CID 97135989
tert-butyl 2-amino-6-(ethylamino)-2H-pyridine-1-carboxylate
CID 69412026

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate (CID 175186616) is 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate is CCOC(=O)C1C(=C=O)C=CC=C(C)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate?
The InChIKey is IIAXNMJDBZHHMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO5/c1-6-21-14(19)13-12(10-18)9-7-8-11(2)17(13)15(20)22-16(3,4)5/h7-9,13H,6H2,1-5H3.
What are the key properties of 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 2.39, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-ethyl 7-methyl-3-(oxomethylidene)-2H-azepine-1,2-dicarboxylate is sourced from PubChem (CID 175186616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).