tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate

C17H32N2O2 — CID 125455913

IUPACtert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N1[C@H]1CNC[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2/c1-12-7-6-8-13(2)19(12)15-9-14(10-18-11-15)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3/t12-,13+,14-,15+/m0/s1
InChIKeyCKFNKQLBJQMXEZ-LJISPDSOSA-N
MW296.45 g/mol
LogP2.57
Rot. Bonds2

About tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate

tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate (PubChem CID 125455913) has the molecular formula C17H32N2O2 and a molecular weight of 296.45 g/mol. Its IUPAC name is tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
PubChem CID125455913
Molecular FormulaC17H32N2O2
Molecular Weight296.45 g/mol
Exact Mass296.25
IUPAC Nametert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
SMILESC[C@@H]1CCC[C@H](C)N1[C@H]1CNC[C@@H](C(=O)OC(C)(C)C)C1
InChIInChI=1S/C17H32N2O2/c1-12-7-6-8-13(2)19(12)15-9-14(10-18-11-15)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3/t12-,13+,14-,15+/m0/s1
InChIKeyCKFNKQLBJQMXEZ-LJISPDSOSA-N
XLogP2.57
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.45
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (3R,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125455914
tert-butyl (3S,5S)-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]piperidine-3-carboxylate
CID 125458007
tert-butyl (3aR,6aS)-1,2,3,3a,4,5,6,6a-octahydrocyclopenta[c]pyrrole-5-carboxylate
CID 138393835
tert-butyl (3S,5S)-5-(dimethylamino)piperidine-3-carboxylate
CID 125458760
tert-butyl 4-methylcyclohexane-1-carboxylate
CID 59152157
tert-butyl 3-[3-[(2-methylpropan-2-yl)oxycarbonyl]cyclohexanecarbonyl]cyclohexane-1-carboxylate
CID 139789043
tert-butyl pyrrolidine-3-carboxylate;hydrochloride
CID 86346376
tert-butyl cyclopropanecarboxylate
CID 157212632
tert-butyl 4-[5-(chloromethoxycarbonyl)piperidin-3-yl]-3-methylpiperazine-1-carboxylate
CID 165454299
tert-butyl (1S,5R)-2,7-diazabicyclo[3.3.1]nonane-2-carboxylate
CID 95396699
tert-butyl (1R,5R)-3,9-diazabicyclo[3.3.2]decane-9-carboxylate
CID 75360755
ditert-butyl 3,6,7-triazabicyclo[3.2.1]octane-6,7-dicarboxylate
CID 168886053

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate?
The IUPAC name of tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate (CID 125455913) is tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate.
What is the SMILES notation for tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate?
The canonical SMILES for tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate is C[C@@H]1CCC[C@H](C)N1[C@H]1CNC[C@@H](C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate?
The InChIKey is CKFNKQLBJQMXEZ-LJISPDSOSA-N. The full InChI is InChI=1S/C17H32N2O2/c1-12-7-6-8-13(2)19(12)15-9-14(10-18-11-15)16(20)21-17(3,4)5/h12-15,18H,6-11H2,1-5H3/t12-,13+,14-,15+/m0/s1.
What are the key properties of tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate?
tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate has a molecular weight of 296.45 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,5R)-5-[(2R,6S)-2,6-dimethylpiperidin-1-yl]piperidine-3-carboxylate is sourced from PubChem (CID 125455913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).