methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate

C19H27NO4 — CID 122226534

IUPACmethyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)C(C)(C)C1CCCCN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27NO4/c1-5-24-18(22)19(2,3)16-8-6-7-13-20(16)15-11-9-14(10-12-15)17(21)23-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyUCUIBKIKLOVMKG-UHFFFAOYSA-N
MW333.43 g/mol
LogP3.42
Rot. Bonds5

About methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate

methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate (PubChem CID 122226534) has the molecular formula C19H27NO4 and a molecular weight of 333.43 g/mol. Its IUPAC name is methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate
PubChem CID122226534
Molecular FormulaC19H27NO4
Molecular Weight333.43 g/mol
Exact Mass333.19
IUPAC Namemethyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate
SMILESCCOC(=O)C(C)(C)C1CCCCN1c1ccc(C(=O)OC)cc1
InChIInChI=1S/C19H27NO4/c1-5-24-18(22)19(2,3)16-8-6-7-13-20(16)15-11-9-14(10-12-15)17(21)23-4/h9-12,16H,5-8,13H2,1-4H3
InChIKeyUCUIBKIKLOVMKG-UHFFFAOYSA-N
XLogP3.42
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate?
The IUPAC name of methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate (CID 122226534) is methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate.
What is the SMILES notation for methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate?
The canonical SMILES for methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate is CCOC(=O)C(C)(C)C1CCCCN1c1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate?
The InChIKey is UCUIBKIKLOVMKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27NO4/c1-5-24-18(22)19(2,3)16-8-6-7-13-20(16)15-11-9-14(10-12-15)17(21)23-4/h9-12,16H,5-8,13H2,1-4H3.
What are the key properties of methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate?
methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate has a molecular weight of 333.43 g/mol, XLogP of 3.42, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(1-ethoxy-2-methyl-1-oxopropan-2-yl)piperidin-1-yl]benzoate is sourced from PubChem (CID 122226534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).