1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate

C14H23NO5 — CID 34178968

IUPAC1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyJHXZHJRQFDJAPP-SNVBAGLBSA-N
MW285.34 g/mol
LogP1.77
Rot. Bonds2

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

1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate (PubChem CID 34178968) has the molecular formula C14H23NO5 and a molecular weight of 285.34 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate
PubChem CID34178968
Molecular FormulaC14H23NO5
Molecular Weight285.34 g/mol
Exact Mass285.16
IUPAC Name1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate
SMILESCCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCC1=O
InChIInChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1
InChIKeyJHXZHJRQFDJAPP-SNVBAGLBSA-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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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate (CID 34178968) is 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate is CCOC(=O)[C@@H]1CN(C(=O)OC(C)(C)C)CCCC1=O.
What is the InChIKey of 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate?
The InChIKey is JHXZHJRQFDJAPP-SNVBAGLBSA-N. The full InChI is InChI=1S/C14H23NO5/c1-5-19-12(17)10-9-15(8-6-7-11(10)16)13(18)20-14(2,3)4/h10H,5-9H2,1-4H3/t10-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate?
1-O-tert-butyl 3-O-ethyl (3R)-4-oxoazepane-1,3-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 3-O-ethyl (3R)-4-oxoazepane-1,3-dicarboxylate is sourced from PubChem (CID 34178968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).