but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine

C13H22N2O5 — CID 67712535

IUPACbut-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN1CCC2(CC1)CC(N)CO2.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H18N2O.C4H4O4/c1-11-4-2-9(3-5-11)6-8(10)7-12-9;5-3(6)1-2-4(7)8/h8H,2-7,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOWLSOIHVODDILW-UHFFFAOYSA-N
MW286.33 g/mol
LogP-0.09
Rot. Bonds2

About but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine

but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine (PubChem CID 67712535) has the molecular formula C13H22N2O5 and a molecular weight of 286.33 g/mol. Its IUPAC name is but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
PubChem CID67712535
Molecular FormulaC13H22N2O5
Molecular Weight286.33 g/mol
Exact Mass286.15
IUPAC Namebut-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine
SMILESCN1CCC2(CC1)CC(N)CO2.O=C(O)C=CC(=O)O
InChIInChI=1S/C9H18N2O.C4H4O4/c1-11-4-2-9(3-5-11)6-8(10)7-12-9;5-3(6)1-2-4(7)8/h8H,2-7,10H2,1H3;1-2H,(H,5,6)(H,7,8)
InChIKeyOWLSOIHVODDILW-UHFFFAOYSA-N
XLogP-0.09
TPSA113.09 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 5-0.09
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 but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The IUPAC name of but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine (CID 67712535) is but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine.
What is the SMILES notation for but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The canonical SMILES for but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine is CN1CCC2(CC1)CC(N)CO2.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine?
The InChIKey is OWLSOIHVODDILW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H18N2O.C4H4O4/c1-11-4-2-9(3-5-11)6-8(10)7-12-9;5-3(6)1-2-4(7)8/h8H,2-7,10H2,1H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine?
but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine has a molecular weight of 286.33 g/mol, XLogP of -0.09, 2 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;8-methyl-1-oxa-8-azaspiro[4.5]decan-3-amine is sourced from PubChem (CID 67712535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).