1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate

C18H31NO6 — CID 10832181

IUPAC1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CCN(C(=O)OC(C)(C)C)[C@@H]1CCCCCCO
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-11-10-14(21)15(16(22)24-4)13(19)9-7-5-6-8-12-20/h13,15,20H,5-12H2,1-4H3/t13-,15?/m1/s1
InChIKeyMDVBSLAEIDRNEU-AFYYWNPRSA-N
MW357.45 g/mol
LogP2.30
Rot. Bonds7

About 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate (PubChem CID 10832181) has the molecular formula C18H31NO6 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate
PubChem CID10832181
Molecular FormulaC18H31NO6
Molecular Weight357.45 g/mol
Exact Mass357.22
IUPAC Name1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate
SMILESCOC(=O)C1C(=O)CCN(C(=O)OC(C)(C)C)[C@@H]1CCCCCCO
InChIInChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-11-10-14(21)15(16(22)24-4)13(19)9-7-5-6-8-12-20/h13,15,20H,5-12H2,1-4H3/t13-,15?/m1/s1
InChIKeyMDVBSLAEIDRNEU-AFYYWNPRSA-N
XLogP2.30
TPSA93.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate (CID 10832181) is 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate is COC(=O)C1C(=O)CCN(C(=O)OC(C)(C)C)[C@@H]1CCCCCCO.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate?
The InChIKey is MDVBSLAEIDRNEU-AFYYWNPRSA-N. The full InChI is InChI=1S/C18H31NO6/c1-18(2,3)25-17(23)19-11-10-14(21)15(16(22)24-4)13(19)9-7-5-6-8-12-20/h13,15,20H,5-12H2,1-4H3/t13-,15?/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate has a molecular weight of 357.45 g/mol, XLogP of 2.30, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (2R)-2-(6-hydroxyhexyl)-4-oxopiperidine-1,3-dicarboxylate is sourced from PubChem (CID 10832181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).