1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate

C14H25NO4 — CID 91375400

IUPAC1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-10-7-8-14(5,11(16)18-6)9-15(10)12(17)19-13(2,3)4/h10H,7-9H2,1-6H3/t10-,14+/m0/s1
InChIKeyPPEMXUPSLCFDLW-IINYFYTJSA-N
MW271.36 g/mol
LogP2.59
Rot. Bonds1

About 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate

1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate (PubChem CID 91375400) has the molecular formula C14H25NO4 and a molecular weight of 271.36 g/mol. Its IUPAC name is 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate
PubChem CID91375400
Molecular FormulaC14H25NO4
Molecular Weight271.36 g/mol
Exact Mass271.18
IUPAC Name1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate
SMILESCOC(=O)[C@]1(C)CC[C@H](C)N(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C14H25NO4/c1-10-7-8-14(5,11(16)18-6)9-15(10)12(17)19-13(2,3)4/h10H,7-9H2,1-6H3/t10-,14+/m0/s1
InChIKeyPPEMXUPSLCFDLW-IINYFYTJSA-N
XLogP2.59
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-O-tert-butyl 3-O-methyl (6R)-3,6-dimethyl-5-oxopiperidine-1,3-dicarboxylate
CID 171400673
1-O-tert-butyl 3-O-methyl (3S)-3-methylpiperidine-1,3-dicarboxylate
CID 86307189
1-O-tert-butyl 3-O-methyl (3S,6R)-6-methylpiperidine-1,3-dicarboxylate
CID 59277660
methyl 4-methyl-1-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-4-carbonyl]piperidine-4-carboxylate
CID 168882498
1-O-tert-butyl 3-O-methyl (3R)-4-hydroxy-3-methylpiperidine-1,3-dicarboxylate
CID 170959152
tert-butyl 2-methylpiperidine-1-carboxylate;ethane
CID 153328823
1-O-tert-butyl 3-O-methyl 5,5-difluoro-3-methylpiperidine-1,3-dicarboxylate
CID 162723963
tert-butyl 2-methyl-5-methylidenepiperidine-1-carboxylate
CID 152995833
(2R,5R)-2,5-dimethyl-4-[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 175772133
1-O-tert-butyl 2-O,6-O-dimethyl (2S,6R)-2,6-dimethylpiperidine-1,2,6-tricarboxylate
CID 15212625
tert-butyl 5-hydroxy-2-methylazepane-1-carboxylate
CID 77230933
tert-butyl (2S,5S)-5-bromo-2-methylpiperidine-1-carboxylate
CID 178196758

Frequently Asked Questions

What is the IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate?
The IUPAC name of 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate (CID 91375400) is 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate.
What is the SMILES notation for 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate?
The canonical SMILES for 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate is COC(=O)[C@]1(C)CC[C@H](C)N(C(=O)OC(C)(C)C)C1.
What is the InChIKey of 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate?
The InChIKey is PPEMXUPSLCFDLW-IINYFYTJSA-N. The full InChI is InChI=1S/C14H25NO4/c1-10-7-8-14(5,11(16)18-6)9-15(10)12(17)19-13(2,3)4/h10H,7-9H2,1-6H3/t10-,14+/m0/s1.
What are the key properties of 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate?
1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate has a molecular weight of 271.36 g/mol, XLogP of 2.59, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-tert-butyl 3-O-methyl (3R,6S)-3,6-dimethylpiperidine-1,3-dicarboxylate is sourced from PubChem (CID 91375400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).