methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate

C20H27NO6 — CID 171069862

IUPACmethyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(CC(=O)OC(C)(C)C)CC2)cc1C=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-17(23)12-20(25)7-9-21(10-8-20)15-5-6-16(18(24)26-4)14(11-15)13-22/h5-6,11,13,25H,7-10,12H2,1-4H3
InChIKeyIJCFBFUNVOOHAG-UHFFFAOYSA-N
MW377.44 g/mol
LogP2.35
Rot. Bonds5

About methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate

methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate (PubChem CID 171069862) has the molecular formula C20H27NO6 and a molecular weight of 377.44 g/mol. Its IUPAC name is methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
PubChem CID171069862
Molecular FormulaC20H27NO6
Molecular Weight377.44 g/mol
Exact Mass377.18
IUPAC Namemethyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate
SMILESCOC(=O)c1ccc(N2CCC(O)(CC(=O)OC(C)(C)C)CC2)cc1C=O
InChIInChI=1S/C20H27NO6/c1-19(2,3)27-17(23)12-20(25)7-9-21(10-8-20)15-5-6-16(18(24)26-4)14(11-15)13-22/h5-6,11,13,25H,7-10,12H2,1-4H3
InChIKeyIJCFBFUNVOOHAG-UHFFFAOYSA-N
XLogP2.35
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.44
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate?
The IUPAC name of methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate (CID 171069862) is methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate?
The canonical SMILES for methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate is COC(=O)c1ccc(N2CCC(O)(CC(=O)OC(C)(C)C)CC2)cc1C=O.
What is the InChIKey of methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate?
The InChIKey is IJCFBFUNVOOHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NO6/c1-19(2,3)27-17(23)12-20(25)7-9-21(10-8-20)15-5-6-16(18(24)26-4)14(11-15)13-22/h5-6,11,13,25H,7-10,12H2,1-4H3.
What are the key properties of methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate?
methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate has a molecular weight of 377.44 g/mol, XLogP of 2.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-formyl-4-[4-hydroxy-4-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]piperidin-1-yl]benzoate is sourced from PubChem (CID 171069862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).