2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid

C16H25N3O3 — CID 70935031

IUPAC2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
SMILESCCC1CCC(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1
InChIInChI=1S/C16H25N3O3/c1-2-11-3-5-12(6-4-11)13-17-14(20)16(18-13)7-9-19(10-8-16)15(21)22/h11-12H,2-10H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyXWMDSGZFEJKKCV-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.24
Rot. Bonds2

About 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid

2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid (PubChem CID 70935031) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid.

Molecular Properties

Compound Name2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
PubChem CID70935031
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Name2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid
SMILESCCC1CCC(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1
InChIInChI=1S/C16H25N3O3/c1-2-11-3-5-12(6-4-11)13-17-14(20)16(18-13)7-9-19(10-8-16)15(21)22/h11-12H,2-10H2,1H3,(H,21,22)(H,17,18,20)
InChIKeyXWMDSGZFEJKKCV-UHFFFAOYSA-N
XLogP2.24
TPSA82.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The IUPAC name of 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid (CID 70935031) is 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid.
What is the SMILES notation for 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The canonical SMILES for 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid is CCC1CCC(C2=NC3(CCN(C(=O)O)CC3)C(=O)N2)CC1.
What is the InChIKey of 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
The InChIKey is XWMDSGZFEJKKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-2-11-3-5-12(6-4-11)13-17-14(20)16(18-13)7-9-19(10-8-16)15(21)22/h11-12H,2-10H2,1H3,(H,21,22)(H,17,18,20).
What are the key properties of 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid?
2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid has a molecular weight of 307.39 g/mol, XLogP of 2.24, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-ethylcyclohexyl)-4-oxo-1,3,8-triazaspiro[4.5]dec-1-ene-8-carboxylic acid is sourced from PubChem (CID 70935031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).