ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate

C14H21NO5 — CID 10016676

IUPACethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(C#CC(C)OC(C)=O)CC1
InChIInChI=1S/C14H21NO5/c1-4-19-13(17)15-9-7-14(18,8-10-15)6-5-11(2)20-12(3)16/h11,18H,4,7-10H2,1-3H3
InChIKeyQVAHTKKWKSKYDL-UHFFFAOYSA-N
MW283.32 g/mol
LogP0.92
Rot. Bonds2

About ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate

ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate (PubChem CID 10016676) has the molecular formula C14H21NO5 and a molecular weight of 283.32 g/mol. Its IUPAC name is ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate
PubChem CID10016676
Molecular FormulaC14H21NO5
Molecular Weight283.32 g/mol
Exact Mass283.14
IUPAC Nameethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(C#CC(C)OC(C)=O)CC1
InChIInChI=1S/C14H21NO5/c1-4-19-13(17)15-9-7-14(18,8-10-15)6-5-11(2)20-12(3)16/h11,18H,4,7-10H2,1-3H3
InChIKeyQVAHTKKWKSKYDL-UHFFFAOYSA-N
XLogP0.92
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.32
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate?
The IUPAC name of ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate (CID 10016676) is ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate is CCOC(=O)N1CCC(O)(C#CC(C)OC(C)=O)CC1.
What is the InChIKey of ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate?
The InChIKey is QVAHTKKWKSKYDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21NO5/c1-4-19-13(17)15-9-7-14(18,8-10-15)6-5-11(2)20-12(3)16/h11,18H,4,7-10H2,1-3H3.
What are the key properties of ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate?
ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate has a molecular weight of 283.32 g/mol, XLogP of 0.92, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(3-acetyloxybut-1-ynyl)-4-hydroxypiperidine-1-carboxylate is sourced from PubChem (CID 10016676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).