ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride

C20H30ClNO5 — CID 2969589

IUPACethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CC(O)COc2ccc(C(=O)CC)cc2)CC1.Cl
InChIInChI=1S/C20H29NO5.ClH/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2;/h5-8,16-17,22H,3-4,9-14H2,1-2H3;1H
InChIKeyKLIPDBIRKLYECP-UHFFFAOYSA-N
MW399.92 g/mol
LogP2.72
Rot. Bonds9

About ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride

ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride (PubChem CID 2969589) has the molecular formula C20H30ClNO5 and a molecular weight of 399.92 g/mol. Its IUPAC name is ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride.

Molecular Properties

Compound Nameethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride
PubChem CID2969589
Molecular FormulaC20H30ClNO5
Molecular Weight399.92 g/mol
Exact Mass399.18
IUPAC Nameethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride
SMILESCCOC(=O)C1CCN(CC(O)COc2ccc(C(=O)CC)cc2)CC1.Cl
InChIInChI=1S/C20H29NO5.ClH/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2;/h5-8,16-17,22H,3-4,9-14H2,1-2H3;1H
InChIKeyKLIPDBIRKLYECP-UHFFFAOYSA-N
XLogP2.72
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.92
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride?
The IUPAC name of ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride (CID 2969589) is ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride.
What is the SMILES notation for ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride?
The canonical SMILES for ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride is CCOC(=O)C1CCN(CC(O)COc2ccc(C(=O)CC)cc2)CC1.Cl.
What is the InChIKey of ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride?
The InChIKey is KLIPDBIRKLYECP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29NO5.ClH/c1-3-19(23)15-5-7-18(8-6-15)26-14-17(22)13-21-11-9-16(10-12-21)20(24)25-4-2;/h5-8,16-17,22H,3-4,9-14H2,1-2H3;1H.
What are the key properties of ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride?
ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride has a molecular weight of 399.92 g/mol, XLogP of 2.72, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-hydroxy-3-(4-propanoylphenoxy)propyl]piperidine-4-carboxylate;hydrochloride is sourced from PubChem (CID 2969589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).