ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate

C16H21NO3 — CID 706298

IUPACethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\NC(C)(C)C[C@]12C=CC(=O)C(C)=C2
InChIInChI=1S/C16H21NO3/c1-5-20-14(19)8-13-16(10-15(3,4)17-13)7-6-12(18)11(2)9-16/h6-9,17H,5,10H2,1-4H3/b13-8-/t16-/m1/s1
InChIKeyWEQCTMNMRGRRAW-LPDYGMJQSA-N
MW275.35 g/mol
LogP2.28
Rot. Bonds2

About ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate

ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate (PubChem CID 706298) has the molecular formula C16H21NO3 and a molecular weight of 275.35 g/mol. Its IUPAC name is ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate.

Molecular Properties

Compound Nameethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate
PubChem CID706298
Molecular FormulaC16H21NO3
Molecular Weight275.35 g/mol
Exact Mass275.15
IUPAC Nameethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate
SMILESCCOC(=O)/C=C1\NC(C)(C)C[C@]12C=CC(=O)C(C)=C2
InChIInChI=1S/C16H21NO3/c1-5-20-14(19)8-13-16(10-15(3,4)17-13)7-6-12(18)11(2)9-16/h6-9,17H,5,10H2,1-4H3/b13-8-/t16-/m1/s1
InChIKeyWEQCTMNMRGRRAW-LPDYGMJQSA-N
XLogP2.28
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.35
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate?
The IUPAC name of ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate (CID 706298) is ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate.
What is the SMILES notation for ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate?
The canonical SMILES for ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate is CCOC(=O)/C=C1\NC(C)(C)C[C@]12C=CC(=O)C(C)=C2.
What is the InChIKey of ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate?
The InChIKey is WEQCTMNMRGRRAW-LPDYGMJQSA-N. The full InChI is InChI=1S/C16H21NO3/c1-5-20-14(19)8-13-16(10-15(3,4)17-13)7-6-12(18)11(2)9-16/h6-9,17H,5,10H2,1-4H3/b13-8-/t16-/m1/s1.
What are the key properties of ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate?
ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate has a molecular weight of 275.35 g/mol, XLogP of 2.28, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2Z)-2-[(5R)-3,3,7-trimethyl-8-oxo-2-azaspiro[4.5]deca-6,9-dien-1-ylidene]acetate is sourced from PubChem (CID 706298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).