ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate

C17H26N4O4 — CID 90542992

IUPACethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(c2nn(C)c(=O)n2C2CC2)CC1
InChIInChI=1S/C17H26N4O4/c1-3-25-15(23)10-14(22)11-20-8-6-12(7-9-20)16-18-19(2)17(24)21(16)13-4-5-13/h12-13H,3-11H2,1-2H3
InChIKeyTULDUWYBSFNFIB-UHFFFAOYSA-N
MW350.42 g/mol
LogP0.62
Rot. Bonds7

About ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate

ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate (PubChem CID 90542992) has the molecular formula C17H26N4O4 and a molecular weight of 350.42 g/mol. Its IUPAC name is ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate
PubChem CID90542992
Molecular FormulaC17H26N4O4
Molecular Weight350.42 g/mol
Exact Mass350.20
IUPAC Nameethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate
SMILESCCOC(=O)CC(=O)CN1CCC(c2nn(C)c(=O)n2C2CC2)CC1
InChIInChI=1S/C17H26N4O4/c1-3-25-15(23)10-14(22)11-20-8-6-12(7-9-20)16-18-19(2)17(24)21(16)13-4-5-13/h12-13H,3-11H2,1-2H3
InChIKeyTULDUWYBSFNFIB-UHFFFAOYSA-N
XLogP0.62
TPSA86.43 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 50.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetyl]piperazine-1-carboxylate
CID 90542981
2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-N-methylacetamide
CID 73167716
ethyl 4-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-4-oxobutanoate
CID 121114843
ethyl 4-(4-methylpiperidin-1-yl)-3-oxobutanoate
CID 60723053
ethyl 2-[4-(1-methyl-5-oxo-4-phenyl-1,2,4-triazol-3-yl)piperidin-1-yl]acetate
CID 71793801
4-cyclopentyl-5-[1-[2-(4-methoxyphenyl)-2-oxoethyl]piperidin-4-yl]-2-methyl-1,2,4-triazol-3-one
CID 121118087
4-cyclopropyl-2-methyl-5-[1-(oxolan-2-ylmethyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90542899
ethyl 4-[4-(acetamidomethyl)piperidin-1-yl]-3-oxobutanoate
CID 102736665
4-cyclopropyl-2-methyl-5-[1-(3-phenylpropanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540706
2-[2-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]ethyl]isoindole-1,3-dione
CID 90542997
N-(3-chloro-4-fluorophenyl)-2-[4-(4-cyclopentyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]acetamide
CID 121118010
4-cyclopropyl-2-methyl-5-[1-(4-phenylbutanoyl)piperidin-4-yl]-1,2,4-triazol-3-one
CID 90540707

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate?
The IUPAC name of ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate (CID 90542992) is ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate.
What is the SMILES notation for ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate?
The canonical SMILES for ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate is CCOC(=O)CC(=O)CN1CCC(c2nn(C)c(=O)n2C2CC2)CC1.
What is the InChIKey of ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate?
The InChIKey is TULDUWYBSFNFIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O4/c1-3-25-15(23)10-14(22)11-20-8-6-12(7-9-20)16-18-19(2)17(24)21(16)13-4-5-13/h12-13H,3-11H2,1-2H3.
What are the key properties of ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate?
ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate has a molecular weight of 350.42 g/mol, XLogP of 0.62, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(4-cyclopropyl-1-methyl-5-oxo-1,2,4-triazol-3-yl)piperidin-1-yl]-3-oxobutanoate is sourced from PubChem (CID 90542992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).