4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid

C18H24ClNO6 — CID 23136948

IUPAC4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid
SMILESCCOC(=O)COCC1(C)CN(C(=O)O)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO6/c1-3-26-15(21)10-25-12-17(2)11-20(16(22)23)9-8-18(17,24)13-4-6-14(19)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyGPQZXGOEJXVKAK-UHFFFAOYSA-N
MW385.84 g/mol
LogP2.50
Rot. Bonds6

About 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid

4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid (PubChem CID 23136948) has the molecular formula C18H24ClNO6 and a molecular weight of 385.84 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid
PubChem CID23136948
Molecular FormulaC18H24ClNO6
Molecular Weight385.84 g/mol
Exact Mass385.13
IUPAC Name4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid
SMILESCCOC(=O)COCC1(C)CN(C(=O)O)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C18H24ClNO6/c1-3-26-15(21)10-25-12-17(2)11-20(16(22)23)9-8-18(17,24)13-4-6-14(19)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,22,23)
InChIKeyGPQZXGOEJXVKAK-UHFFFAOYSA-N
XLogP2.50
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.84
LogP ≤ 52.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 90117
tert-butyl (3RS)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylate
CID 67402796
2-Tert-butyl-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 67402797
3-(3-Chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68606739
(3S)-3-(3-chloro-5-fluorophenyl)-3-hydroxy-1-oxa-8-azaspiro[4.5]decane-8-carboxylic acid
CID 68606741
3-[(3-Chloro-2-fluorophenyl)-(2-ethoxy-2-oxoethoxy)methyl]piperidine-1-carboxylic acid
CID 69470189
(3S,4S)-4-(3-chloro-4-fluorophenyl)-3-(2,2-dimethylpropanoyloxy)-4-hydroxypiperidine-1-carboxylic acid
CID 117839268
2-(6,6-Dimethyl-2-bicyclo[3.1.1]hept-2-enyl)ethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 6735981
Oxolan-3-ylmethyl 4-(4-chlorophenyl)-4-hydroxypiperidine-1-carboxylate
CID 6736627
N-Acetyl-1-[4-piperidyl]-2-[4-chlorophenyl]-2-propanol
CID 539889
4-(4-Chloro-phenyl)-3-(2-diethylamino-ethoxymethyl)-4-hydroxy-3-methyl-piperidine-1-carboxylic Acid-Tert-Butyl Ester
CID 18437105
Tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate
CID 18437106

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid?
The IUPAC name of 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid (CID 23136948) is 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid.
What is the SMILES notation for 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid?
The canonical SMILES for 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid is CCOC(=O)COCC1(C)CN(C(=O)O)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid?
The InChIKey is GPQZXGOEJXVKAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24ClNO6/c1-3-26-15(21)10-25-12-17(2)11-20(16(22)23)9-8-18(17,24)13-4-6-14(19)7-5-13/h4-7,24H,3,8-12H2,1-2H3,(H,22,23).
What are the key properties of 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid?
4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid has a molecular weight of 385.84 g/mol, XLogP of 2.50, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-[(2-ethoxy-2-oxoethoxy)methyl]-4-hydroxy-3-methylpiperidine-1-carboxylic acid is sourced from PubChem (CID 23136948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).