ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate

C17H25NO4 — CID 69136867

IUPACethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccccc2CCCO)CC1
InChIInChI=1S/C17H25NO4/c1-2-22-16(20)18-11-9-17(21,10-12-18)15-8-4-3-6-14(15)7-5-13-19/h3-4,6,8,19,21H,2,5,7,9-13H2,1H3
InChIKeyJOTFJSZTAMZMBV-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.05
Rot. Bonds5

About ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate

ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate (PubChem CID 69136867) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
PubChem CID69136867
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Nameethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(O)(c2ccccc2CCCO)CC1
InChIInChI=1S/C17H25NO4/c1-2-22-16(20)18-11-9-17(21,10-12-18)15-8-4-3-6-14(15)7-5-13-19/h3-4,6,8,19,21H,2,5,7,9-13H2,1H3
InChIKeyJOTFJSZTAMZMBV-UHFFFAOYSA-N
XLogP2.05
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate (CID 69136867) is ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate is CCOC(=O)N1CCC(O)(c2ccccc2CCCO)CC1.
What is the InChIKey of ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate?
The InChIKey is JOTFJSZTAMZMBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO4/c1-2-22-16(20)18-11-9-17(21,10-12-18)15-8-4-3-6-14(15)7-5-13-19/h3-4,6,8,19,21H,2,5,7,9-13H2,1H3.
What are the key properties of ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate?
ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate has a molecular weight of 307.39 g/mol, XLogP of 2.05, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-4-[2-(3-hydroxypropyl)phenyl]piperidine-1-carboxylate is sourced from PubChem (CID 69136867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).