3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

C14H23N3O3 — CID 68842121

IUPAC3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2
InChIInChI=1S/C14H23N3O3/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyHGPPYMGEGRFLOV-UHFFFAOYSA-N
MW281.36 g/mol
LogP1.10
Rot. Bonds3

About 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid

3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68842121) has the molecular formula C14H23N3O3 and a molecular weight of 281.36 g/mol. Its IUPAC name is 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID68842121
Molecular FormulaC14H23N3O3
Molecular Weight281.36 g/mol
Exact Mass281.17
IUPAC Name3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESC=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2
InChIInChI=1S/C14H23N3O3/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20)
InChIKeyHGPPYMGEGRFLOV-UHFFFAOYSA-N
XLogP1.10
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.36
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 68842121) is 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is C=CCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2.
What is the InChIKey of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is HGPPYMGEGRFLOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3/c1-4-7-17-12(18)11(10(2)3)15-14(17)5-8-16(9-6-14)13(19)20/h4,10-11,15H,1,5-9H2,2-3H3,(H,19,20).
What are the key properties of 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 281.36 g/mol, XLogP of 1.10, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-2-propan-2-yl-4-prop-2-enyl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68842121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).