(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid

C13H20N2O3 — CID 142511850

IUPAC(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N/C)N1CC2(CCOCC2)C1
InChIInChI=1S/C13H20N2O3/c1-3-10(12(16)17)11(14-2)15-8-13(9-15)4-6-18-7-5-13/h3H,4-9H2,1-2H3,(H,16,17)/b10-3+,14-11+
InChIKeyAGDOLPBKKPDIBY-OTHRZPBBSA-N
MW252.31 g/mol
LogP1.16
Rot. Bonds2

About (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid

(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid (PubChem CID 142511850) has the molecular formula C13H20N2O3 and a molecular weight of 252.31 g/mol. Its IUPAC name is (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid.

Molecular Properties

Compound Name(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid
PubChem CID142511850
Molecular FormulaC13H20N2O3
Molecular Weight252.31 g/mol
Exact Mass252.15
IUPAC Name(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid
SMILESC/C=C(C(=O)O)\C(=N/C)N1CC2(CCOCC2)C1
InChIInChI=1S/C13H20N2O3/c1-3-10(12(16)17)11(14-2)15-8-13(9-15)4-6-18-7-5-13/h3H,4-9H2,1-2H3,(H,16,17)/b10-3+,14-11+
InChIKeyAGDOLPBKKPDIBY-OTHRZPBBSA-N
XLogP1.16
TPSA62.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.31
LogP ≤ 51.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid?
The IUPAC name of (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid (CID 142511850) is (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid.
What is the SMILES notation for (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid?
The canonical SMILES for (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid is C/C=C(C(=O)O)\C(=N/C)N1CC2(CCOCC2)C1.
What is the InChIKey of (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid?
The InChIKey is AGDOLPBKKPDIBY-OTHRZPBBSA-N. The full InChI is InChI=1S/C13H20N2O3/c1-3-10(12(16)17)11(14-2)15-8-13(9-15)4-6-18-7-5-13/h3H,4-9H2,1-2H3,(H,16,17)/b10-3+,14-11+.
What are the key properties of (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid?
(E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid has a molecular weight of 252.31 g/mol, XLogP of 1.16, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-[N-methyl-C-(7-oxa-2-azaspiro[3.5]nonan-2-yl)carbonimidoyl]but-2-enoic acid is sourced from PubChem (CID 142511850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).