2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid

C12H19NO6 — CID 138967384

IUPAC2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)C(=O)O)CC1
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-4-8(5-7-13)18-10(16)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWISDLEUANZSGCM-UHFFFAOYSA-N
MW273.28 g/mol
LogP1.01
Rot. Bonds1

About 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid (PubChem CID 138967384) has the molecular formula C12H19NO6 and a molecular weight of 273.28 g/mol. Its IUPAC name is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid.

Molecular Properties

Compound Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
PubChem CID138967384
Molecular FormulaC12H19NO6
Molecular Weight273.28 g/mol
Exact Mass273.12
IUPAC Name2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid
SMILESCC(C)(C)OC(=O)N1CCC(OC(=O)C(=O)O)CC1
InChIInChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-4-8(5-7-13)18-10(16)9(14)15/h8H,4-7H2,1-3H3,(H,14,15)
InChIKeyWISDLEUANZSGCM-UHFFFAOYSA-N
XLogP1.01
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.28
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]oxy-2-oxoacetic acid
CID 154710918
tert-butyl 4-carbamoyloxypiperidine-1-carboxylate
CID 21292956
tert-butyl (3R)-3-acetyloxypyrrolidine-1-carboxylate
CID 13466617
tert-butyl 4-[4-(cyclopropanecarbonyloxy)piperidine-1-carbonyl]piperazine-1-carboxylate
CID 175130527
tert-butyl (3R)-3-carbonochloridoyloxypyrrolidine-1-carboxylate
CID 124584355
tert-butyl 4-(1-methylpiperidin-4-yl)oxypiperidine-1-carboxylate
CID 59506078
tert-butyl 4-[4-[3-[(2-methylpropan-2-yl)oxy]-3-oxoprop-1-en-2-yl]benzoyl]oxypiperidine-1-carboxylate
CID 164510959
tert-butyl (3R)-3-hydroperoxypyrrolidine-1-carboxylate
CID 146427923
tert-butyl 4-hydroxypiperidine-1-carboxylate;2-methylprop-2-enoic acid
CID 122652546
3-methyl-3-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]butanoic acid
CID 119030188
tert-butyl 4-(2-hydroxy-2-methylpropoxy)piperidine-1-carboxylate
CID 70848320
tert-butyl 4-[1-(methoxymethyl)piperidin-4-yl]oxypiperidine-1-carboxylate
CID 176576765

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid?
The IUPAC name of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid (CID 138967384) is 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid.
What is the SMILES notation for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid?
The canonical SMILES for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid is CC(C)(C)OC(=O)N1CCC(OC(=O)C(=O)O)CC1.
What is the InChIKey of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid?
The InChIKey is WISDLEUANZSGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19NO6/c1-12(2,3)19-11(17)13-6-4-8(5-7-13)18-10(16)9(14)15/h8H,4-7H2,1-3H3,(H,14,15).
What are the key properties of 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid?
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid has a molecular weight of 273.28 g/mol, XLogP of 1.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]oxy-2-oxoacetic acid is sourced from PubChem (CID 138967384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).