1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate

C24H42N2O10 — CID 172878152

IUPAC1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C12H21NO5/c2*1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h2*8-9,14H,5-7H2,1-4H3/t2*8-,9+/m10/s1
InChIKeyCIHBTGVZEWPSJM-QUOODJBBSA-N
MW518.60 g/mol
LogP1.84
Rot. Bonds2

About 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate

1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate (PubChem CID 172878152) has the molecular formula C24H42N2O10 and a molecular weight of 518.60 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
PubChem CID172878152
Molecular FormulaC24H42N2O10
Molecular Weight518.60 g/mol
Exact Mass518.28
IUPAC Name1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate
SMILESCOC(=O)[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/2C12H21NO5/c2*1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h2*8-9,14H,5-7H2,1-4H3/t2*8-,9+/m10/s1
InChIKeyCIHBTGVZEWPSJM-QUOODJBBSA-N
XLogP1.84
TPSA152.14 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.60
LogP ≤ 51.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate with MolForge

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Related Compounds

1-O-tert-butyl 2-O-methyl 4-methylpiperidine-1,2-dicarboxylate
CID 21032095
1-O-tert-butyl 2-O-methyl (2S)-azetidine-1,2-dicarboxylate
CID 14821736
1-O-tert-butyl 2-O-methyl (2R,4R)-4-fluoropiperidine-1,2-dicarboxylate
CID 154803641
tert-butyl 4-hydroxy-2-(methylcarbamoyl)piperidine-1-carboxylate
CID 67539858
1-O-tert-butyl 2-O-methyl (2R,4S)-4-acetylsulfanylpiperidine-1,2-dicarboxylate
CID 11151273
1-O-tert-butyl 2-O-methyl pyrrolidine-1,2-dicarboxylate;ethane
CID 143353751
1-O-tert-butyl 2-O-methyl (2S,4R)-4-piperidin-1-ylpiperidine-1,2-dicarboxylate
CID 155052789
(2R,4S)-4-hydroxy-2-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-1-carboxylic acid
CID 162368053
tert-butyl (2R,4S)-4-hydroxy-2-methylpiperidine-1-carboxylate
CID 18653318
1-O-tert-butyl 2-O-methyl (2R)-4-(trifluoromethylsulfonyloxy)piperidine-1,2-dicarboxylate
CID 176761753
ditert-butyl azetidine-1,2-dicarboxylate
CID 14821737
1-O-tert-butyl 2-O-methyl (2R,4R)-4-hydroxypyrrolidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2R)-4-oxopyrrolidine-1,2-dicarboxylate
CID 157459598

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate (CID 172878152) is 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate is COC(=O)[C@@H]1C[C@H](O)CCN1C(=O)OC(C)(C)C.COC(=O)[C@H]1C[C@@H](O)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate?
The InChIKey is CIHBTGVZEWPSJM-QUOODJBBSA-N. The full InChI is InChI=1S/2C12H21NO5/c2*1-12(2,3)18-11(16)13-6-5-8(14)7-9(13)10(15)17-4/h2*8-9,14H,5-7H2,1-4H3/t2*8-,9+/m10/s1.
What are the key properties of 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate?
1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate has a molecular weight of 518.60 g/mol, XLogP of 1.84, 2 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O-methyl (2R,4S)-4-hydroxypiperidine-1,2-dicarboxylate;1-O-tert-butyl 2-O-methyl (2S,4R)-4-hydroxypiperidine-1,2-dicarboxylate is sourced from PubChem (CID 172878152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).