2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid

C22H33NO5 — CID 141020106

IUPAC2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
SMILESCCC1(C)CC(OC(=O)C(=O)O)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-7-21(5)14-18(27-20(26)19(24)25)15(3)22(6,8-2)23(21)28-16(4)17-12-10-9-11-13-17/h9-13,15-16,18H,7-8,14H2,1-6H3,(H,24,25)
InChIKeyNIWCQBLTZGQPEV-UHFFFAOYSA-N
MW391.51 g/mol
LogP4.35
Rot. Bonds6

About 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid

2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid (PubChem CID 141020106) has the molecular formula C22H33NO5 and a molecular weight of 391.51 g/mol. Its IUPAC name is 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
PubChem CID141020106
Molecular FormulaC22H33NO5
Molecular Weight391.51 g/mol
Exact Mass391.24
IUPAC Name2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid
SMILESCCC1(C)CC(OC(=O)C(=O)O)C(C)C(C)(CC)N1OC(C)c1ccccc1
InChIInChI=1S/C22H33NO5/c1-7-21(5)14-18(27-20(26)19(24)25)15(3)22(6,8-2)23(21)28-16(4)17-12-10-9-11-13-17/h9-13,15-16,18H,7-8,14H2,1-6H3,(H,24,25)
InChIKeyNIWCQBLTZGQPEV-UHFFFAOYSA-N
XLogP4.35
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.51
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid (CID 141020106) is 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid is CCC1(C)CC(OC(=O)C(=O)O)C(C)C(C)(CC)N1OC(C)c1ccccc1.
What is the InChIKey of 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid?
The InChIKey is NIWCQBLTZGQPEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33NO5/c1-7-21(5)14-18(27-20(26)19(24)25)15(3)22(6,8-2)23(21)28-16(4)17-12-10-9-11-13-17/h9-13,15-16,18H,7-8,14H2,1-6H3,(H,24,25).
What are the key properties of 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid?
2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid has a molecular weight of 391.51 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,6-diethyl-2,3,6-trimethyl-1-(1-phenylethoxy)piperidin-4-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 141020106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).