1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate

C18H23NO7 — CID 134836877

IUPAC1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](OC(C)=O)C(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO7/c1-12(20)26-15-10-9-14(17(21)24-3)19(16(15)23-2)18(22)25-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16?/m0/s1
InChIKeySWCWLZJMXIZHNE-QMRHZFGWSA-N
MW365.38 g/mol
LogP1.86
Rot. Bonds5

About 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate (PubChem CID 134836877) has the molecular formula C18H23NO7 and a molecular weight of 365.38 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate
PubChem CID134836877
Molecular FormulaC18H23NO7
Molecular Weight365.38 g/mol
Exact Mass365.15
IUPAC Name1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](OC(C)=O)C(OC)N1C(=O)OCc1ccccc1
InChIInChI=1S/C18H23NO7/c1-12(20)26-15-10-9-14(17(21)24-3)19(16(15)23-2)18(22)25-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16?/m0/s1
InChIKeySWCWLZJMXIZHNE-QMRHZFGWSA-N
XLogP1.86
TPSA91.37 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Benzyl 1-(2-methoxy-2-oxoacetyl)piperidine-2-carboxylate
CID 9817974
Methyl N-Cbz-piperidine-2-carboxylate
CID 11011289
2-(1,1-Dimethylethyl) 1-(phenylmethyl) (2S)-1,2-pyrrolidinedicarboxylate
CID 7019799
1-Benzyl 2-ethyl piperidine-1,2-dicarboxylate
CID 359214
1-Benzyl 2-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 86085
(S)-1-Benzyl 2-methyl 5-oxopiperidine-1,2-dicarboxylate
CID 10913298
1-O-benzyl 2-O-methyl (2S)-5-methoxypyrrolidine-1,2-dicarboxylate
CID 10946293
1-benzyl 2-tert-butyl (2S)-5-oxopiperidine-1,2-dicarboxylate
CID 11045869
2,3-Diacetoxy-N-benzyloxycarbonylpiperidine
CID 11439064
(S)-2-benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 11472242
Methyl (2S,5R)-1-cbz-5-hydroxy-6-methoxypipecolinate
CID 11771651
2-Benzyl 1-tert-butyl pyrrolidine-1,2-dicarboxylate
CID 13822745

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate (CID 134836877) is 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](OC(C)=O)C(OC)N1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate?
The InChIKey is SWCWLZJMXIZHNE-QMRHZFGWSA-N. The full InChI is InChI=1S/C18H23NO7/c1-12(20)26-15-10-9-14(17(21)24-3)19(16(15)23-2)18(22)25-11-13-7-5-4-6-8-13/h4-8,14-16H,9-11H2,1-3H3/t14-,15+,16?/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate has a molecular weight of 365.38 g/mol, XLogP of 1.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2S,5R)-5-acetyloxy-6-methoxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 134836877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).