3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane

C16H33NO2 — CID 161221697

IUPAC3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane
SMILESCC(C)C(C)OC(=O)N1[C@H](C)CCC[C@@H]1C.CCC
InChIInChI=1S/C13H25NO2.C3H8/c1-9(2)12(5)16-13(15)14-10(3)7-6-8-11(14)4;1-3-2/h9-12H,6-8H2,1-5H3;3H2,1-2H3/t10-,11+,12?;
InChIKeyUXPGFGKBLFFHDP-ZLURZNERSA-N
MW271.44 g/mol
LogP4.85
Rot. Bonds2

About 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane

3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane (PubChem CID 161221697) has the molecular formula C16H33NO2 and a molecular weight of 271.44 g/mol. Its IUPAC name is 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane.

Molecular Properties

Compound Name3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane
PubChem CID161221697
Molecular FormulaC16H33NO2
Molecular Weight271.44 g/mol
Exact Mass271.25
IUPAC Name3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane
SMILESCC(C)C(C)OC(=O)N1[C@H](C)CCC[C@@H]1C.CCC
InChIInChI=1S/C13H25NO2.C3H8/c1-9(2)12(5)16-13(15)14-10(3)7-6-8-11(14)4;1-3-2/h9-12H,6-8H2,1-5H3;3H2,1-2H3/t10-,11+,12?;
InChIKeyUXPGFGKBLFFHDP-ZLURZNERSA-N
XLogP4.85
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

pentan-3-yl 2,5-dimethylpyrrolidine-1-carboxylate;pentan-3-yl pyrrolidine-1-carboxylate
CID 175585387
3-methylbutan-2-yl piperidine-1-carboxylate
CID 127537756
2-methoxyethyl 2,6-dimethylpiperidine-1-carboxylate
CID 142740059
1-[(2R,6S)-2,6-dimethylpiperidin-1-yl]propan-1-one
CID 103715004
tert-butyl (6R)-2,6-dimethylpiperidine-1-carboxylate
CID 144878026
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-2-methoxypropan-1-one
CID 103715028
cyclopropyl-[(2R,6R)-2,6-dimethylpiperidin-1-yl]methanone
CID 130610084
2-bromo-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]butan-1-one
CID 104967100
1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]-4-methylpentan-1-one
CID 58689259
3-[(2R,6S)-2-ethyl-6-methylpiperidin-1-yl]-2-methyl-3-oxopropanoic acid
CID 131963736
(2R)-2-amino-1-[(2S,6R)-2,6-dimethylpiperidin-1-yl]pentan-1-one
CID 103796395
ethyl 4-(2,6-dimethylpiperidin-1-yl)-4-oxobutanoate
CID 63282257

Frequently Asked Questions

What is the IUPAC name of 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane?
The IUPAC name of 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane (CID 161221697) is 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane.
What is the SMILES notation for 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane?
The canonical SMILES for 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane is CC(C)C(C)OC(=O)N1[C@H](C)CCC[C@@H]1C.CCC.
What is the InChIKey of 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane?
The InChIKey is UXPGFGKBLFFHDP-ZLURZNERSA-N. The full InChI is InChI=1S/C13H25NO2.C3H8/c1-9(2)12(5)16-13(15)14-10(3)7-6-8-11(14)4;1-3-2/h9-12H,6-8H2,1-5H3;3H2,1-2H3/t10-,11+,12?;.
What are the key properties of 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane?
3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane has a molecular weight of 271.44 g/mol, XLogP of 4.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methylbutan-2-yl (2S,6R)-2,6-dimethylpiperidine-1-carboxylate;propane is sourced from PubChem (CID 161221697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).