ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate

C14H25NO4 — CID 113369745

IUPACethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN1CCC(C)(O)CC1
InChIInChI=1S/C14H25NO4/c1-5-19-12(17)13(2,3)11(16)10-15-8-6-14(4,18)7-9-15/h18H,5-10H2,1-4H3
InChIKeyNSTBFQJUFKPQPG-UHFFFAOYSA-N
MW271.36 g/mol
LogP0.99
Rot. Bonds5

About ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate

ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate (PubChem CID 113369745) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate.

Molecular Properties

Compound Nameethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
PubChem CID113369745
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Nameethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate
SMILESCCOC(=O)C(C)(C)C(=O)CN1CCC(C)(O)CC1
InChIInChI=1S/C14H25NO4/c1-5-19-12(17)13(2,3)11(16)10-15-8-6-14(4,18)7-9-15/h18H,5-10H2,1-4H3
InChIKeyNSTBFQJUFKPQPG-UHFFFAOYSA-N
XLogP0.99
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 2,2-dimethyl-3-oxo-4-(3-propan-2-ylpyrrolidin-1-yl)butanoate
CID 113418116
ethyl 4-(4-hydroxy-4-methylazepan-1-yl)-3-oxobutanoate
CID 107405359
ethyl 3-(4-hydroxy-4-methylpiperidin-1-yl)-2-methylpropanoate
CID 81097454
butyl 2-(4-hydroxy-4-methylpiperidin-1-yl)acetate
CID 80702994
ethyl N-[2-(3-hydroxy-3-methylpyrrolidin-1-yl)acetyl]carbamate
CID 103729347
3-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylpropanoic acid
CID 81097234
ethyl 4-ethylsulfanyl-2,2-dimethyl-3-oxobutanoate
CID 65127679
ethyl 4-hydroxy-4-methylazepane-1-carboxylate
CID 107406895
2-(4-hydroxy-4-methylazepan-1-yl)-N-(2-methylbutan-2-yl)acetamide
CID 107408042
ethyl 4-[(1-hydroxycyclopentyl)methyl-methylamino]-2,2-dimethyl-3-oxobutanoate
CID 114950453
2-amino-2-ethyl-1-(4-hydroxy-4-methylpiperidin-1-yl)butan-1-one
CID 81103514
4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethylbutanimidamide
CID 81097525

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate?
The IUPAC name of ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate (CID 113369745) is ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate.
What is the SMILES notation for ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate?
The canonical SMILES for ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate is CCOC(=O)C(C)(C)C(=O)CN1CCC(C)(O)CC1.
What is the InChIKey of ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate?
The InChIKey is NSTBFQJUFKPQPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25NO4/c1-5-19-12(17)13(2,3)11(16)10-15-8-6-14(4,18)7-9-15/h18H,5-10H2,1-4H3.
What are the key properties of ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate?
ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate has a molecular weight of 271.36 g/mol, XLogP of 0.99, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(4-hydroxy-4-methylpiperidin-1-yl)-2,2-dimethyl-3-oxobutanoate is sourced from PubChem (CID 113369745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).