methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate

C17H27NO5S — CID 157018186

IUPACmethyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOCCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)s2)CC[C@H]1O
InChIInChI=1S/C17H27NO5S/c1-22-9-3-7-17(12-19)11-18(8-6-15(17)20)10-13-4-5-14(24-13)16(21)23-2/h4-5,15,19-20H,3,6-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyLNTNPLOQHKGSNF-WBVHZDCISA-N
MW357.47 g/mol
LogP1.51
Rot. Bonds8

About methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate

methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate (PubChem CID 157018186) has the molecular formula C17H27NO5S and a molecular weight of 357.47 g/mol. Its IUPAC name is methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
PubChem CID157018186
Molecular FormulaC17H27NO5S
Molecular Weight357.47 g/mol
Exact Mass357.16
IUPAC Namemethyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate
SMILESCOCCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)s2)CC[C@H]1O
InChIInChI=1S/C17H27NO5S/c1-22-9-3-7-17(12-19)11-18(8-6-15(17)20)10-13-4-5-14(24-13)16(21)23-2/h4-5,15,19-20H,3,6-12H2,1-2H3/t15-,17+/m1/s1
InChIKeyLNTNPLOQHKGSNF-WBVHZDCISA-N
XLogP1.51
TPSA79.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.47
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate (CID 157018186) is methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate is COCCC[C@@]1(CO)CN(Cc2ccc(C(=O)OC)s2)CC[C@H]1O.
What is the InChIKey of methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
The InChIKey is LNTNPLOQHKGSNF-WBVHZDCISA-N. The full InChI is InChI=1S/C17H27NO5S/c1-22-9-3-7-17(12-19)11-18(8-6-15(17)20)10-13-4-5-14(24-13)16(21)23-2/h4-5,15,19-20H,3,6-12H2,1-2H3/t15-,17+/m1/s1.
What are the key properties of methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate?
methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate has a molecular weight of 357.47 g/mol, XLogP of 1.51, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[(3S,4R)-4-hydroxy-3-(hydroxymethyl)-3-(3-methoxypropyl)piperidin-1-yl]methyl]thiophene-2-carboxylate is sourced from PubChem (CID 157018186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).