butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate

C11H22NO2+ — CID 7047097

IUPACbutyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1
InChIInChI=1S/C11H21NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10+/m1/s1
InChIKeySEYMEYGDCXZWRB-ZJUUUORDSA-O
MW200.30 g/mol
LogP0.83
Rot. Bonds4

About butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate

butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate (PubChem CID 7047097) has the molecular formula C11H22NO2+ and a molecular weight of 200.30 g/mol. Its IUPAC name is butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate.

Molecular Properties

Compound Namebutyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate
PubChem CID7047097
Molecular FormulaC11H22NO2+
Molecular Weight200.30 g/mol
Exact Mass200.16
IUPAC Namebutyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate
SMILESCCCCOC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1
InChIInChI=1S/C11H21NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10+/m1/s1
InChIKeySEYMEYGDCXZWRB-ZJUUUORDSA-O
XLogP0.83
TPSA42.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.30
LogP ≤ 50.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-O-butyl 1-O-pentyl cyclohexane-1,3-dicarboxylate
CID 66984581
butyl (2R,6R)-6-methylpiperidine-2-carboxylate
CID 7047096
3-O-butyl 1-O-decyl cyclohexane-1,3-dicarboxylate
CID 66983365
3-O-butyl 1-O-octyl cyclohexane-1,3-dicarboxylate
CID 66983586
butyl (6R)-6-methylpiperidine-2-carboxylate chloride
CID 53313724
butyl 3-acetylcyclohexane-1-carboxylate
CID 22123713
butyl 2,2-dimethylcyclopropane-1-carboxylate
CID 12505854
dipentyl cyclohexane-1,2-dicarboxylate
CID 54463206
butyl (2S,4R)-2-propan-2-yl-1,3-thiazolidin-3-ium-4-carboxylate
CID 7349840
3-O-heptyl 1-O-undecyl cyclohexane-1,3-dicarboxylate
CID 91536693
3-O-pentyl 1-O-tridecyl cyclohexane-1,3-dicarboxylate
CID 90979250
nonyl cyclopentanecarboxylate
CID 575427

Frequently Asked Questions

What is the IUPAC name of butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate?
The IUPAC name of butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate (CID 7047097) is butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate.
What is the SMILES notation for butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate?
The canonical SMILES for butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate is CCCCOC(=O)[C@@H]1CCC[C@@H](C)[NH2+]1.
What is the InChIKey of butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate?
The InChIKey is SEYMEYGDCXZWRB-ZJUUUORDSA-O. The full InChI is InChI=1S/C11H21NO2/c1-3-4-8-14-11(13)10-7-5-6-9(2)12-10/h9-10,12H,3-8H2,1-2H3/p+1/t9-,10+/m1/s1.
What are the key properties of butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate?
butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate has a molecular weight of 200.30 g/mol, XLogP of 0.83, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for butyl (2S,6R)-6-methylpiperidin-1-ium-2-carboxylate is sourced from PubChem (CID 7047097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).