2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate

C22H33NO5 — CID 21361302

IUPAC2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate
SMILESCCC1(CC)CC(OC(=O)C(=O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-7-22(8-2)15-18(27-20(25)19(24)26-6)14-21(4,5)23(22)28-16(3)17-12-10-9-11-13-17/h9-13,16,18H,7-8,14-15H2,1-6H3
InChIKeyFFGXSMDODDNOIY-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.20
Rot. Bonds6

About 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate

2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate (PubChem CID 21361302) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate.

Molecular Properties

Compound Name2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate
PubChem CID21361302
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate
SMILESCCC1(CC)CC(OC(=O)C(=O)OC)CC(C)(C)N1OC(C)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-7-22(8-2)15-18(27-20(25)19(24)26-6)14-21(4,5)23(22)28-16(3)17-12-10-9-11-13-17/h9-13,16,18H,7-8,14-15H2,1-6H3
InChIKeyFFGXSMDODDNOIY-UHFFFAOYSA-N
XLogP4.20
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate?
The IUPAC name of 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate (CID 21361302) is 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate.
What is the SMILES notation for 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate?
The canonical SMILES for 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate is CCC1(CC)CC(OC(=O)C(=O)OC)CC(C)(C)N1OC(C)c1ccccc1.
What is the InChIKey of 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate?
The InChIKey is FFGXSMDODDNOIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-7-22(8-2)15-18(27-20(25)19(24)26-6)14-21(4,5)23(22)28-16(3)17-12-10-9-11-13-17/h9-13,16,18H,7-8,14-15H2,1-6H3.
What are the key properties of 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate?
2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate has a molecular weight of 391.51 g/mol, XLogP of 4.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2,2-diethyl-6,6-dimethyl-1-(1-phenylethoxy)piperidin-4-yl] 1-O-methyl oxalate is sourced from PubChem (CID 21361302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).