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

C15H27N3O3 — CID 68839548

IUPAC4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCCCCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H27N3O3/c1-4-5-8-18-13(19)12(11(2)3)16-15(18)6-9-17(10-7-15)14(20)21/h11-12,16H,4-10H2,1-3H3,(H,20,21)
InChIKeyUDOVMSWAFYYCIZ-UHFFFAOYSA-N
MW297.40 g/mol
LogP1.71
Rot. Bonds4

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

4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (PubChem CID 68839548) has the molecular formula C15H27N3O3 and a molecular weight of 297.40 g/mol. Its IUPAC name is 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.

Molecular Properties

Compound Name4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
PubChem CID68839548
Molecular FormulaC15H27N3O3
Molecular Weight297.40 g/mol
Exact Mass297.21
IUPAC Name4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid
SMILESCCCCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2
InChIInChI=1S/C15H27N3O3/c1-4-5-8-18-13(19)12(11(2)3)16-15(18)6-9-17(10-7-15)14(20)21/h11-12,16H,4-10H2,1-3H3,(H,20,21)
InChIKeyUDOVMSWAFYYCIZ-UHFFFAOYSA-N
XLogP1.71
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The IUPAC name of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid (CID 68839548) is 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid.
What is the SMILES notation for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The canonical SMILES for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is CCCCN1C(=O)C(C(C)C)NC12CCN(C(=O)O)CC2.
What is the InChIKey of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
The InChIKey is UDOVMSWAFYYCIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27N3O3/c1-4-5-8-18-13(19)12(11(2)3)16-15(18)6-9-17(10-7-15)14(20)21/h11-12,16H,4-10H2,1-3H3,(H,20,21).
What are the key properties of 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid?
4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid has a molecular weight of 297.40 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butyl-3-oxo-2-propan-2-yl-1,4,8-triazaspiro[4.5]decane-8-carboxylic acid is sourced from PubChem (CID 68839548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).