2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid

C15H24N4O5 — CID 154921019

IUPAC2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
SMILESCCn1ncnc1CN1CC(C(=O)O)C2(CCOCC2)C1.O=CO
InChIInChI=1S/C14H22N4O3.CH2O2/c1-2-18-12(15-10-16-18)8-17-7-11(13(19)20)14(9-17)3-5-21-6-4-14;2-1-3/h10-11H,2-9H2,1H3,(H,19,20);1H,(H,2,3)
InChIKeyLUMPEZKHKLKTOK-UHFFFAOYSA-N
MW340.38 g/mol
LogP0.31
Rot. Bonds4

About 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid

2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid (PubChem CID 154921019) has the molecular formula C15H24N4O5 and a molecular weight of 340.38 g/mol. Its IUPAC name is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid.

Molecular Properties

Compound Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
PubChem CID154921019
Molecular FormulaC15H24N4O5
Molecular Weight340.38 g/mol
Exact Mass340.17
IUPAC Name2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid
SMILESCCn1ncnc1CN1CC(C(=O)O)C2(CCOCC2)C1.O=CO
InChIInChI=1S/C14H22N4O3.CH2O2/c1-2-18-12(15-10-16-18)8-17-7-11(13(19)20)14(9-17)3-5-21-6-4-14;2-1-3/h10-11H,2-9H2,1H3,(H,19,20);1H,(H,2,3)
InChIKeyLUMPEZKHKLKTOK-UHFFFAOYSA-N
XLogP0.31
TPSA117.78 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid?
The IUPAC name of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid (CID 154921019) is 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid.
What is the SMILES notation for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid?
The canonical SMILES for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid is CCn1ncnc1CN1CC(C(=O)O)C2(CCOCC2)C1.O=CO.
What is the InChIKey of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid?
The InChIKey is LUMPEZKHKLKTOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N4O3.CH2O2/c1-2-18-12(15-10-16-18)8-17-7-11(13(19)20)14(9-17)3-5-21-6-4-14;2-1-3/h10-11H,2-9H2,1H3,(H,19,20);1H,(H,2,3).
What are the key properties of 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid?
2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid has a molecular weight of 340.38 g/mol, XLogP of 0.31, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-ethyl-1,2,4-triazol-3-yl)methyl]-8-oxa-2-azaspiro[4.5]decane-4-carboxylic acid;formic acid is sourced from PubChem (CID 154921019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).