(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

C15H21N3O6 — CID 173381575

IUPAC(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H21N3O6/c1-2-3-8-23-17-10-4-5-11(16(9-10)15(17)22)14(21)24-18-12(19)6-7-13(18)20/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyOPZNLFFCBRESCI-MNOVXSKESA-N
MW339.35 g/mol
LogP0.59
Rot. Bonds6

About (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate

(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (PubChem CID 173381575) has the molecular formula C15H21N3O6 and a molecular weight of 339.35 g/mol. Its IUPAC name is (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.

Molecular Properties

Compound Name(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
PubChem CID173381575
Molecular FormulaC15H21N3O6
Molecular Weight339.35 g/mol
Exact Mass339.14
IUPAC Name(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate
SMILESCCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)ON1C(=O)CCC1=O
InChIInChI=1S/C15H21N3O6/c1-2-3-8-23-17-10-4-5-11(16(9-10)15(17)22)14(21)24-18-12(19)6-7-13(18)20/h10-11H,2-9H2,1H3/t10-,11+/m1/s1
InChIKeyOPZNLFFCBRESCI-MNOVXSKESA-N
XLogP0.59
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 50.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The IUPAC name of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate (CID 173381575) is (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate.
What is the SMILES notation for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The canonical SMILES for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is CCCCON1C(=O)N2C[C@H]1CC[C@H]2C(=O)ON1C(=O)CCC1=O.
What is the InChIKey of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
The InChIKey is OPZNLFFCBRESCI-MNOVXSKESA-N. The full InChI is InChI=1S/C15H21N3O6/c1-2-3-8-23-17-10-4-5-11(16(9-10)15(17)22)14(21)24-18-12(19)6-7-13(18)20/h10-11H,2-9H2,1H3/t10-,11+/m1/s1.
What are the key properties of (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate?
(2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 0.59, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dioxopyrrolidin-1-yl) (2S,5R)-6-butoxy-7-oxo-1,6-diazabicyclo[3.2.1]octane-2-carboxylate is sourced from PubChem (CID 173381575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).