1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate

C12H22N2O5 — CID 56605105

IUPAC1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(16)14-7-8(13-17)5-6-9(14)10(15)18-4/h8-9,13,17H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyVKFKGTOAPTZBRK-BDAKNGLRSA-N
MW274.32 g/mol
LogP0.91
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate (PubChem CID 56605105) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
PubChem CID56605105
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1CC[C@@H](NO)CN1C(=O)OC(C)(C)C
InChIInChI=1S/C12H22N2O5/c1-12(2,3)19-11(16)14-7-8(13-17)5-6-9(14)10(15)18-4/h8-9,13,17H,5-7H2,1-4H3/t8-,9+/m1/s1
InChIKeyVKFKGTOAPTZBRK-BDAKNGLRSA-N
XLogP0.91
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 50.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-O-tert-butyl 2-O-methyl (2S,5S)-5-aminopiperidine-1,2-dicarboxylate
CID 118989052
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl 4-(cyclopropylcarbamoyl)pyrrolidine-1,2-dicarboxylate
CID 141428293
1-O-tert-butyl 2-O-methyl (4S)-4-methoxypyrrolidine-1,2-dicarboxylate
CID 112547208
[(3S,5R)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium
CID 7200859
1-O-tert-butyl 2-O-methyl (2S,4S)-4-iodopyrrolidine-1,2-dicarboxylate
CID 11002744
1-O-tert-butyl 2-O-methyl (2R,4R)-4-aminopyrrolidine-1,2-dicarboxylate
CID 7128407
1-O-tert-butyl 2-O-methyl (4R)-4-fluoropyrrolidine-1,2-dicarboxylate
CID 68725739
(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 155904207
[(3R,5S)-5-methoxycarbonyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]azanium chloride
CID 86586343
1-O,4-O-ditert-butyl 2-O-methyl 1,4-diazepane-1,2,4-tricarboxylate
CID 57362699

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate (CID 56605105) is 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate is COC(=O)[C@@H]1CC[C@@H](NO)CN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate?
The InChIKey is VKFKGTOAPTZBRK-BDAKNGLRSA-N. The full InChI is InChI=1S/C12H22N2O5/c1-12(2,3)19-11(16)14-7-8(13-17)5-6-9(14)10(15)18-4/h8-9,13,17H,5-7H2,1-4H3/t8-,9+/m1/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate has a molecular weight of 274.32 g/mol, XLogP of 0.91, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2S,5R)-5-(hydroxyamino)piperidine-1,2-dicarboxylate is sourced from PubChem (CID 56605105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).