(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide

C16H26N2O6 — CID 67903650

IUPAC(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide
SMILESCC(=O)NC1CC2(CCN(C)CC2)OC1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H22N2O2.C4H4O4/c1-9-11(13-10(2)15)8-12(16-9)4-6-14(3)7-5-12;5-3(6)1-2-4(7)8/h9,11H,4-8H2,1-3H3,(H,13,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYQMRMQOCCBQZGN-WLHGVMLRSA-N
MW342.39 g/mol
LogP0.48
Rot. Bonds3

About (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide

(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide (PubChem CID 67903650) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide
PubChem CID67903650
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Name(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide
SMILESCC(=O)NC1CC2(CCN(C)CC2)OC1C.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H22N2O2.C4H4O4/c1-9-11(13-10(2)15)8-12(16-9)4-6-14(3)7-5-12;5-3(6)1-2-4(7)8/h9,11H,4-8H2,1-3H3,(H,13,15);1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyYQMRMQOCCBQZGN-WLHGVMLRSA-N
XLogP0.48
TPSA116.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.48
H-Bond Donors ≤ 53
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 (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide?
The IUPAC name of (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide (CID 67903650) is (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide.
What is the SMILES notation for (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide?
The canonical SMILES for (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide is CC(=O)NC1CC2(CCN(C)CC2)OC1C.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide?
The InChIKey is YQMRMQOCCBQZGN-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H22N2O2.C4H4O4/c1-9-11(13-10(2)15)8-12(16-9)4-6-14(3)7-5-12;5-3(6)1-2-4(7)8/h9,11H,4-8H2,1-3H3,(H,13,15);1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide?
(E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide has a molecular weight of 342.39 g/mol, XLogP of 0.48, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;N-(2,8-dimethyl-1-oxa-8-azaspiro[4.5]decan-3-yl)acetamide is sourced from PubChem (CID 67903650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).