2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

C18H29NO6 — CID 143457765

IUPAC2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCC(C)COC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C
InChIInChI=1S/C18H29NO6/c1-12(2)11-24-17(22)14-8-4-5-9-19(14)16(21)15(20)18(23)13(3)7-6-10-25-18/h12-14,23H,4-11H2,1-3H3
InChIKeyXETRFWVLCCBENY-UHFFFAOYSA-N
MW355.43 g/mol
LogP1.27
Rot. Bonds5

About 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate

2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (PubChem CID 143457765) has the molecular formula C18H29NO6 and a molecular weight of 355.43 g/mol. Its IUPAC name is 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
PubChem CID143457765
Molecular FormulaC18H29NO6
Molecular Weight355.43 g/mol
Exact Mass355.20
IUPAC Name2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
SMILESCC(C)COC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C
InChIInChI=1S/C18H29NO6/c1-12(2)11-24-17(22)14-8-4-5-9-19(14)16(21)15(20)18(23)13(3)7-6-10-25-18/h12-14,23H,4-11H2,1-3H3
InChIKeyXETRFWVLCCBENY-UHFFFAOYSA-N
XLogP1.27
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 51.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[2-[(2R,3R)-2-hydroxy-3-methyloxan-2-yl]-2-oxoacetyl]piperidine-2-carboxylate
CID 143725740
(5-hydroxy-2-methyloctyl) 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 143131352
2-methylpropyl 1-benzoylpiperidine-2-carboxylate
CID 100995685
2-O-methyl 1-O-(2-methylpropyl) (2R)-piperidine-1,2-dicarboxylate
CID 115536150
[(E)-6-hydroxy-3,5-dimethylhept-3-en-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 145119133
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837566
2-O-(2-methylpropyl) 1-O-(2,2,2-trichloroethyl) pyrrolidine-1,2-dicarboxylate
CID 6425755
1-(2-hydroxy-3-methyloxan-2-yl)-2-[3-(hydroxymethyl)piperidin-1-yl]ethane-1,2-dione
CID 123723021
1-O-benzyl 2-O-(2-methylpropyl) piperidine-1,2-dicarboxylate
CID 100995684
[4-(3,4-dihydroxycyclohexyl)-3-methylbutan-2-yl] 1-[2-(2-hydroxy-3-methyl-6-propan-2-yloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate
CID 163880072
2-O-dodecyl 1-O-(2-methylpropyl) pyrrolidine-1,2-dicarboxylate
CID 6424623
1-O-(2-methylpropyl) 2-O-octadecyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 20837289

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The IUPAC name of 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate (CID 143457765) is 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The canonical SMILES for 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is CC(C)COC(=O)C1CCCCN1C(=O)C(=O)C1(O)OCCCC1C.
What is the InChIKey of 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
The InChIKey is XETRFWVLCCBENY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO6/c1-12(2)11-24-17(22)14-8-4-5-9-19(14)16(21)15(20)18(23)13(3)7-6-10-25-18/h12-14,23H,4-11H2,1-3H3.
What are the key properties of 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate?
2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 1.27, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 1-[2-(2-hydroxy-3-methyloxan-2-yl)-2-oxoacetyl]piperidine-2-carboxylate is sourced from PubChem (CID 143457765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).