(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid

C12H17NO4 — CID 129496364

IUPAC(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CC[C@]2(CCCCO2)C1
InChIInChI=1S/C12H17NO4/c14-10(3-4-11(15)16)13-7-6-12(9-13)5-1-2-8-17-12/h3-4H,1-2,5-9H2,(H,15,16)/b4-3+/t12-/m1/s1
InChIKeyJIJXJWZWLPADQM-AAOUONPWSA-N
MW239.27 g/mol
LogP0.80
Rot. Bonds2

About (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid

(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid (PubChem CID 129496364) has the molecular formula C12H17NO4 and a molecular weight of 239.27 g/mol. Its IUPAC name is (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid
PubChem CID129496364
Molecular FormulaC12H17NO4
Molecular Weight239.27 g/mol
Exact Mass239.12
IUPAC Name(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid
SMILESO=C(O)/C=C/C(=O)N1CC[C@]2(CCCCO2)C1
InChIInChI=1S/C12H17NO4/c14-10(3-4-11(15)16)13-7-6-12(9-13)5-1-2-8-17-12/h3-4H,1-2,5-9H2,(H,15,16)/b4-3+/t12-/m1/s1
InChIKeyJIJXJWZWLPADQM-AAOUONPWSA-N
XLogP0.80
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 ≤ 50.80
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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Frequently Asked Questions

What is the IUPAC name of (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid?
The IUPAC name of (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid (CID 129496364) is (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid is O=C(O)/C=C/C(=O)N1CC[C@]2(CCCCO2)C1.
What is the InChIKey of (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid?
The InChIKey is JIJXJWZWLPADQM-AAOUONPWSA-N. The full InChI is InChI=1S/C12H17NO4/c14-10(3-4-11(15)16)13-7-6-12(9-13)5-1-2-8-17-12/h3-4H,1-2,5-9H2,(H,15,16)/b4-3+/t12-/m1/s1.
What are the key properties of (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid?
(E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid has a molecular weight of 239.27 g/mol, XLogP of 0.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[(5R)-6-oxa-2-azaspiro[4.5]decan-2-yl]-4-oxobut-2-enoic acid is sourced from PubChem (CID 129496364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).