methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate

C16H26N2O6 — CID 155501713

IUPACmethyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCC[C@@]1(CO)CN(Cc2nc(C(=O)OC)co2)CC[C@H]1O
InChIInChI=1S/C16H26N2O6/c1-22-7-3-5-16(11-19)10-18(6-4-13(16)20)8-14-17-12(9-24-14)15(21)23-2/h9,13,19-20H,3-8,10-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyXCKCHSUKYZDTIY-CJNGLKHVSA-N
MW342.39 g/mol
LogP0.43
Rot. Bonds8

About methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate

methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate (PubChem CID 155501713) has the molecular formula C16H26N2O6 and a molecular weight of 342.39 g/mol. Its IUPAC name is methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate
PubChem CID155501713
Molecular FormulaC16H26N2O6
Molecular Weight342.39 g/mol
Exact Mass342.18
IUPAC Namemethyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate
SMILESCOCCC[C@@]1(CO)CN(Cc2nc(C(=O)OC)co2)CC[C@H]1O
InChIInChI=1S/C16H26N2O6/c1-22-7-3-5-16(11-19)10-18(6-4-13(16)20)8-14-17-12(9-24-14)15(21)23-2/h9,13,19-20H,3-8,10-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyXCKCHSUKYZDTIY-CJNGLKHVSA-N
XLogP0.43
TPSA105.26 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.39
LogP ≤ 50.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The IUPAC name of methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate (CID 155501713) is methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate.
What is the SMILES notation for methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The canonical SMILES for methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate is COCCC[C@@]1(CO)CN(Cc2nc(C(=O)OC)co2)CC[C@H]1O.
What is the InChIKey of methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
The InChIKey is XCKCHSUKYZDTIY-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H26N2O6/c1-22-7-3-5-16(11-19)10-18(6-4-13(16)20)8-14-17-12(9-24-14)15(21)23-2/h9,13,19-20H,3-8,10-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate?
methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate has a molecular weight of 342.39 g/mol, XLogP of 0.43, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]-1,3-oxazole-4-carboxylate is sourced from PubChem (CID 155501713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).