1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate

C12H22N2O5 — CID 86607892

IUPAC1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(O)CN(C(=O)OC(C)(C)C)CC[C@H]1N
InChIInChI=1S/C12H22N2O5/c1-11(2,3)19-10(16)14-6-5-8(13)12(17,7-14)9(15)18-4/h8,17H,5-7,13H2,1-4H3/t8-,12-/m1/s1
InChIKeyQUUFPGPBFYGJPG-PRHODGIISA-N
MW274.32 g/mol
LogP-0.14
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate (PubChem CID 86607892) has the molecular formula C12H22N2O5 and a molecular weight of 274.32 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
PubChem CID86607892
Molecular FormulaC12H22N2O5
Molecular Weight274.32 g/mol
Exact Mass274.15
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@@]1(O)CN(C(=O)OC(C)(C)C)CC[C@H]1N
InChIInChI=1S/C12H22N2O5/c1-11(2,3)19-10(16)14-6-5-8(13)12(17,7-14)9(15)18-4/h8,17H,5-7,13H2,1-4H3/t8-,12-/m1/s1
InChIKeyQUUFPGPBFYGJPG-PRHODGIISA-N
XLogP-0.14
TPSA102.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 5-0.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl (4S)-4-amino-3,3-dimethylpiperidine-1-carboxylate;hydrochloride
CID 131637058
tert-butyl (8S)-8-amino-5-azaspiro[2.5]octane-5-carboxylate
CID 86332345
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-3-methylpiperidine-1,3-dicarboxylate
CID 170959152
tert-butyl (4S)-3,3-difluoro-4-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 134542927
1-O-tert-butyl 3-O-methyl (3R)-3-fluoropyrrolidine-1,3-dicarboxylate
CID 86685754
1-O-tert-butyl 3-O-methyl 4-aminopiperidine-1,3-dicarboxylate
CID 59216628
tert-butyl (4R)-4-(aminomethyl)-3,3-difluoropiperidine-1-carboxylate
CID 97289962
tert-butyl (4S)-3,3-difluoro-4-(methylamino)piperidine-1-carboxylate
CID 164876565
tert-butyl (3R,4S)-3-amino-6-azaspiro[3.5]nonane-6-carboxylate
CID 97294860
5-O-tert-butyl 2-O-methyl 2-amino-5-azaspiro[2.4]heptane-2,5-dicarboxylate
CID 84712725
tert-butyl 2-amino-5-azaspiro[2.3]hexane-5-carboxylate
CID 83831540
ditert-butyl 6-hydroxy-6-methyl-1,4-diazepane-1,4-dicarboxylate
CID 89456794

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate (CID 86607892) is 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate is COC(=O)[C@@]1(O)CN(C(=O)OC(C)(C)C)CC[C@H]1N.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate?
The InChIKey is QUUFPGPBFYGJPG-PRHODGIISA-N. The full InChI is InChI=1S/C12H22N2O5/c1-11(2,3)19-10(16)14-6-5-8(13)12(17,7-14)9(15)18-4/h8,17H,5-7,13H2,1-4H3/t8-,12-/m1/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate has a molecular weight of 274.32 g/mol, XLogP of -0.14, 1 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 (3R,4R)-4-amino-3-hydroxypiperidine-1,3-dicarboxylate is sourced from PubChem (CID 86607892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).