1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate

C14H23NO5 — CID 57479910

IUPAC1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-7-6-8-15(9-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKeySTZNGLKBJPCWIB-UHFFFAOYSA-N
MW285.34 g/mol
LogP1.77
Rot. Bonds2

About 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate

1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate (PubChem CID 57479910) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
PubChem CID57479910
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate
SMILESCCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1=O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-7-6-8-15(9-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3
InChIKeySTZNGLKBJPCWIB-UHFFFAOYSA-N
XLogP1.77
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-O-tert-butyl 5-O-ethyl 4-oxoazocane-1,5-dicarboxylate
CID 68944944
1-O-tert-butyl 4-O-ethyl 5-oxoazocane-1,4-dicarboxylate
CID 68939776
diethyl (4R)-3-oxopiperidine-1,4-dicarboxylate
CID 92950874
tert-butyl 4-(2-ethoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 138110908
1-O-tert-butyl 3-O-ethyl (3S)-2-oxopyrrolidine-1,3-dicarboxylate
CID 92980910
tert-butyl 4-cyano-3-oxoazepane-1-carboxylate
CID 166712780
ethyl 1-acetyl-3-oxopiperidine-4-carboxylate;hydrochloride
CID 133056682
tert-butyl 4-(4-ethoxycarbonylpiperidin-1-yl)azepane-1-carboxylate
CID 123273994
tert-butyl 4-(2-methoxy-2-oxoacetyl)-3-oxopiperidine-1-carboxylate
CID 46941587
tert-butyl 3-oxo-4-(2,2,2-trifluoroacetyl)piperidine-1-carboxylate
CID 18456551
tert-butyl (4R)-4-methyl-3-oxopiperidine-1-carboxylate
CID 97007931
1-O-tert-butyl 3-O-prop-2-enyl 4-oxoazepane-1,3-dicarboxylate
CID 161265874

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate (CID 57479910) is 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate is CCOC(=O)C1CCCN(C(=O)OC(C)(C)C)CC1=O.
What is the InChIKey of 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate?
The InChIKey is STZNGLKBJPCWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)10-7-6-8-15(9-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3.
What are the key properties of 1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate?
1-O-tert-butyl 4-O-ethyl 3-oxoazepane-1,4-dicarboxylate has a molecular weight of 285.34 g/mol, XLogP of 1.77, 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 3-oxoazepane-1,4-dicarboxylate is sourced from PubChem (CID 57479910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).