tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

C16H25NO5 — CID 58442865

IUPACtert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)/C=C/C1CC2(CCN1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C16H25NO5/c1-12(18)5-6-13-11-16(20-9-10-21-16)7-8-17(13)14(19)22-15(2,3)4/h5-6,13H,7-11H2,1-4H3/b6-5+
InChIKeyWMEANHLRNFRYMY-AATRIKPKSA-N
MW311.38 g/mol
LogP2.27
Rot. Bonds2

About tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate

tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (PubChem CID 58442865) has the molecular formula C16H25NO5 and a molecular weight of 311.38 g/mol. Its IUPAC name is tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.

Molecular Properties

Compound Nametert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
PubChem CID58442865
Molecular FormulaC16H25NO5
Molecular Weight311.38 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate
SMILESCC(=O)/C=C/C1CC2(CCN1C(=O)OC(C)(C)C)OCCO2
InChIInChI=1S/C16H25NO5/c1-12(18)5-6-13-11-16(20-9-10-21-16)7-8-17(13)14(19)22-15(2,3)4/h5-6,13H,7-11H2,1-4H3/b6-5+
InChIKeyWMEANHLRNFRYMY-AATRIKPKSA-N
XLogP2.27
TPSA65.07 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 ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The IUPAC name of tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate (CID 58442865) is tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate.
What is the SMILES notation for tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The canonical SMILES for tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is CC(=O)/C=C/C1CC2(CCN1C(=O)OC(C)(C)C)OCCO2.
What is the InChIKey of tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
The InChIKey is WMEANHLRNFRYMY-AATRIKPKSA-N. The full InChI is InChI=1S/C16H25NO5/c1-12(18)5-6-13-11-16(20-9-10-21-16)7-8-17(13)14(19)22-15(2,3)4/h5-6,13H,7-11H2,1-4H3/b6-5+.
What are the key properties of tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate?
tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 7-[(E)-3-oxobut-1-enyl]-1,4-dioxa-8-azaspiro[4.5]decane-8-carboxylate is sourced from PubChem (CID 58442865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).