1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate

C16H27NO6 — CID 15212625

IUPAC1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-14(2,3)23-13(20)17-15(4,11(18)21-6)9-8-10-16(17,5)12(19)22-7/h8-10H2,1-7H3/t15-,16+
InChIKeyNXMIYVMIJSTFGN-IYBDPMFKSA-N
MW329.39 g/mol
LogP2.27
Rot. Bonds2

About 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate

1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate (PubChem CID 15212625) has the molecular formula C16H27NO6 and a molecular weight of 329.39 g/mol. Its IUPAC name is 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
PubChem CID15212625
Molecular FormulaC16H27NO6
Molecular Weight329.39 g/mol
Exact Mass329.18
IUPAC Name1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
SMILESCOC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)N1C(=O)OC(C)(C)C
InChIInChI=1S/C16H27NO6/c1-14(2,3)23-13(20)17-15(4,11(18)21-6)9-8-10-16(17,5)12(19)22-7/h8-10H2,1-7H3/t15-,16+
InChIKeyNXMIYVMIJSTFGN-IYBDPMFKSA-N
XLogP2.27
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.39
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ditert-butyl 2-methylpyrrolidine-1,2-dicarboxylate
CID 68574402
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CID 123694667
tert-butyl (2R)-2-(3-methoxy-3-oxoprop-1-en-2-yl)-2-methylpyrrolidine-1-carboxylate
CID 155007259
1-O-tert-butyl 2-O-methyl 2-sulfanylpyrrolidine-1,2-dicarboxylate
CID 150937032
1-O-tert-butyl 2-O-methyl 2-acetylpyrrolidine-1,2-dicarboxylate
CID 90330161
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
(2R)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 27281688
2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 42614787
(2S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylate
CID 27281685
1-O-tert-butyl 2-O-methyl 2-cyanopiperidine-1,2-dicarboxylate
CID 102530085
1-O-tert-butyl 2-O-methyl 2-(2-oxoethyl)azetidine-1,2-dicarboxylate
CID 70700837
1-O-tert-butyl 4-O-methyl 4-(methoxymethyl)piperidine-1,4-dicarboxylate
CID 118290173

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate?
The IUPAC name of 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate (CID 15212625) is 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate.
What is the SMILES notation for 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate?
The canonical SMILES for 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate is COC(=O)[C@]1(C)CCC[C@](C)(C(=O)OC)N1C(=O)OC(C)(C)C.
What is the InChIKey of 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate?
The InChIKey is NXMIYVMIJSTFGN-IYBDPMFKSA-N. The full InChI is InChI=1S/C16H27NO6/c1-14(2,3)23-13(20)17-15(4,11(18)21-6)9-8-10-16(17,5)12(19)22-7/h8-10H2,1-7H3/t15-,16+.
What are the key properties of 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate?
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate has a molecular weight of 329.39 g/mol, XLogP of 2.27, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate is sourced from PubChem (CID 15212625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).