(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid

C12H17NO4 — CID 174159887

IUPAC(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
SMILESCCOC(=O)/C=C1\CCN(C(=O)O)C2(CC2)C1
InChIInChI=1S/C12H17NO4/c1-2-17-10(14)7-9-3-6-13(11(15)16)12(8-9)4-5-12/h7H,2-6,8H2,1H3,(H,15,16)/b9-7+
InChIKeyNHSSDUXOUIQKHZ-VQHVLOKHSA-N
MW239.27 g/mol
LogP1.78
Rot. Bonds2

About (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid

(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid (PubChem CID 174159887) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid.

Molecular Properties

Compound Name(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
PubChem CID174159887
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
SMILESCCOC(=O)/C=C1\CCN(C(=O)O)C2(CC2)C1
InChIInChI=1S/C12H17NO4/c1-2-17-10(14)7-9-3-6-13(11(15)16)12(8-9)4-5-12/h7H,2-6,8H2,1H3,(H,15,16)/b9-7+
InChIKeyNHSSDUXOUIQKHZ-VQHVLOKHSA-N
XLogP1.78
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.27
LogP ≤ 51.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
CID 155892024
ethyl 2-(1-phosphanylpiperidin-4-ylidene)acetate
CID 59395234
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
ethyl 2-cyclobutylideneacetate
CID 15724666
ethyl (2E)-2-(1-chloro-2-methylpiperidin-4-ylidene)acetate
CID 129213016
ethyl 2-(1-benzylpiperidin-4-ylidene)acetate;hydrochloride
CID 13349685
ethyl 2-[(1R,5S)-3-bicyclo[3.2.0]heptanylidene]acetate
CID 59093977
ethyl 2-(1,1-dihydroxythian-4-ylidene)acetate
CID 130201775
ethyl 2-(10a-hydroxy-4b,8,8-trimethyl-1,3,4,4a,5,6,7,8a,9,10-decahydrophenanthren-2-ylidene)acetate
CID 74071513
ethyl 2-(1,1-dihydroxythietan-3-ylidene)acetate
CID 130201757
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959
ethyl 2-pyrrolidin-3-ylideneacetate;hydrochloride
CID 171369976

Frequently Asked Questions

What is the IUPAC name of (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid?
The IUPAC name of (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid (CID 174159887) is (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid.
What is the SMILES notation for (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid?
The canonical SMILES for (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid is CCOC(=O)/C=C1\CCN(C(=O)O)C2(CC2)C1.
What is the InChIKey of (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid?
The InChIKey is NHSSDUXOUIQKHZ-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H17NO4/c1-2-17-10(14)7-9-3-6-13(11(15)16)12(8-9)4-5-12/h7H,2-6,8H2,1H3,(H,15,16)/b9-7+.
What are the key properties of (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid?
(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid has a molecular weight of 239.27 g/mol, XLogP of 1.78, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid is sourced from PubChem (CID 174159887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).