1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate

C16H25NO5 — CID 175730521

IUPAC1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C)N(C(=O)OC(C)(C)C)CC1=C=O
InChIInChI=1S/C16H25NO5/c1-6-21-14(19)13-8-7-11(2)17(9-12(13)10-18)15(20)22-16(3,4)5/h11,13H,6-9H2,1-5H3
InChIKeyVXTXKPJWGYGUSJ-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.34
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate (PubChem CID 175730521) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
PubChem CID175730521
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Name1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCC(C)N(C(=O)OC(C)(C)C)CC1=C=O
InChIInChI=1S/C16H25NO5/c1-6-21-14(19)13-8-7-11(2)17(9-12(13)10-18)15(20)22-16(3,4)5/h11,13H,6-9H2,1-5H3
InChIKeyVXTXKPJWGYGUSJ-UHFFFAOYSA-N
XLogP2.34
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.34
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

1-O-tert-butyl 2-O-ethyl 5-methylidenepiperidine-1,2-dicarboxylate
CID 172763853
1-O-tert-butyl 2-O-ethyl (2R,5R)-5-methylpyrrolidine-1,2-dicarboxylate
CID 124561971
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
1-O-tert-butyl 2-O-ethyl (2R)-azetidine-1,2-dicarboxylate
CID 86335614
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
1-O-tert-butyl 3-O-ethyl 6-acetyl-4-oxopiperidine-1,3-dicarboxylate
CID 121442861
1-O-tert-butyl 2-O-ethyl 4-oxopiperidine-1,2-dicarboxylate
CID 15928262
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
CID 57479910
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
1-O-tert-butyl 5-O-ethyl 4-hydroxy-6-methyl-3,6-dihydro-2H-pyridine-1,5-dicarboxylate
CID 59255988
1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
5-O-tert-butyl 4-O-ethyl 5-azaspiro[2.4]heptane-4,5-dicarboxylate
CID 118332036

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate (CID 175730521) is 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate is CCOC(=O)C1CCC(C)N(C(=O)OC(C)(C)C)CC1=C=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate?
The InChIKey is VXTXKPJWGYGUSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25NO5/c1-6-21-14(19)13-8-7-11(2)17(9-12(13)10-18)15(20)22-16(3,4)5/h11,13H,6-9H2,1-5H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.34, 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 4-O-ethyl 7-methyl-3-(oxomethylidene)azepane-1,4-dicarboxylate is sourced from PubChem (CID 175730521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).