tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate

C22H32ClNO6 — CID 18437106

IUPACtert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)C(OC)C1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H32ClNO6/c1-7-29-18(25)17(28-6)21(5)14-24(19(26)30-20(2,3)4)13-12-22(21,27)15-8-10-16(23)11-9-15/h8-11,17,27H,7,12-14H2,1-6H3
InChIKeyNQOQAPMRAZJNNF-UHFFFAOYSA-N
MW441.95 g/mol
LogP3.75
Rot. Bonds5

About tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate

tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate (PubChem CID 18437106) has the molecular formula C22H32ClNO6 and a molecular weight of 441.95 g/mol. Its IUPAC name is tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate
PubChem CID18437106
Molecular FormulaC22H32ClNO6
Molecular Weight441.95 g/mol
Exact Mass441.19
IUPAC Nametert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate
SMILESCCOC(=O)C(OC)C1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1
InChIInChI=1S/C22H32ClNO6/c1-7-29-18(25)17(28-6)21(5)14-24(19(26)30-20(2,3)4)13-12-22(21,27)15-8-10-16(23)11-9-15/h8-11,17,27H,7,12-14H2,1-6H3
InChIKeyNQOQAPMRAZJNNF-UHFFFAOYSA-N
XLogP3.75
TPSA85.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.95
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate (CID 18437106) is tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate is CCOC(=O)C(OC)C1(C)CN(C(=O)OC(C)(C)C)CCC1(O)c1ccc(Cl)cc1.
What is the InChIKey of tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate?
The InChIKey is NQOQAPMRAZJNNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H32ClNO6/c1-7-29-18(25)17(28-6)21(5)14-24(19(26)30-20(2,3)4)13-12-22(21,27)15-8-10-16(23)11-9-15/h8-11,17,27H,7,12-14H2,1-6H3.
What are the key properties of tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate?
tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate has a molecular weight of 441.95 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-chlorophenyl)-3-(2-ethoxy-1-methoxy-2-oxoethyl)-4-hydroxy-3-methylpiperidine-1-carboxylate is sourced from PubChem (CID 18437106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).