1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate

C18H33NO6 — CID 10570462

IUPAC1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CCCCCCO)C[C@H]1O
InChIInChI=1S/C18H33NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13-15,20-21H,5-12H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyWYVZMPXIGGUQGS-QLFBSQMISA-N
MW359.46 g/mol
LogP2.09
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate (PubChem CID 10570462) has the molecular formula C18H33NO6 and a molecular weight of 359.46 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate
PubChem CID10570462
Molecular FormulaC18H33NO6
Molecular Weight359.46 g/mol
Exact Mass359.23
IUPAC Name1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CCCCCCO)C[C@H]1O
InChIInChI=1S/C18H33NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13-15,20-21H,5-12H2,1-4H3/t13-,14+,15-/m1/s1
InChIKeyWYVZMPXIGGUQGS-QLFBSQMISA-N
XLogP2.09
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.46
LogP ≤ 52.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate (CID 10570462) is 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate is COC(=O)[C@H]1CN(C(=O)OC(C)(C)C)[C@H](CCCCCCO)C[C@H]1O.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate?
The InChIKey is WYVZMPXIGGUQGS-QLFBSQMISA-N. The full InChI is InChI=1S/C18H33NO6/c1-18(2,3)25-17(23)19-12-14(16(22)24-4)15(21)11-13(19)9-7-5-6-8-10-20/h13-15,20-21H,5-12H2,1-4H3/t13-,14+,15-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate has a molecular weight of 359.46 g/mol, XLogP of 2.09, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3S,4R,6R)-4-hydroxy-6-(6-hydroxyhexyl)piperidine-1,3-dicarboxylate is sourced from PubChem (CID 10570462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).