(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid

C13H24NO4+ — CID 118235527

IUPAC(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid
SMILESC[C@@H]1C[N@@+](C(=O)O)(C(C)(C)C)CCC1(C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9-8-14(11(17)18,12(2,3)4)7-6-13(9,5)10(15)16/h9H,6-8H2,1-5H3,(H-,15,16,17,18)/p+1/t9-,13?,14+/m1/s1
InChIKeyFYSOYPADRFBYSU-XUXABGAHSA-O
MW258.34 g/mol
LogP2.41
Rot. Bonds1

About (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid

(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid (PubChem CID 118235527) has the molecular formula C13H24NO4+ and a molecular weight of 258.34 g/mol. Its IUPAC name is (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid.

Molecular Properties

Compound Name(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid
PubChem CID118235527
Molecular FormulaC13H24NO4+
Molecular Weight258.34 g/mol
Exact Mass258.17
IUPAC Name(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid
SMILESC[C@@H]1C[N@@+](C(=O)O)(C(C)(C)C)CCC1(C)C(=O)O
InChIInChI=1S/C13H23NO4/c1-9-8-14(11(17)18,12(2,3)4)7-6-13(9,5)10(15)16/h9H,6-8H2,1-5H3,(H-,15,16,17,18)/p+1/t9-,13?,14+/m1/s1
InChIKeyFYSOYPADRFBYSU-XUXABGAHSA-O
XLogP2.41
TPSA74.60 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.34
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-(Methoxycarbonyl)piperidine-4-carboxylic acid
CID 1490569
1-[(Tert-butoxy)carbonyl]-4-methylpiperidine-4-carboxylic acid
CID 23282848
rac-(3R,4R)-1-[(tert-butoxy)carbonyl]-3-methylpiperidine-4-carboxylic acid
CID 1502006
N-Boc-3-methyl-4-piperidinecarboxylic acid
CID 4248616
1-(3-Methylbutanoyl)-4-piperidinecarboxylic acid
CID 16769238
1-(2-Methylpropanoyl)piperidine-4-carboxylic acid
CID 16770959
1-Acetyl-4-methylpiperidine-4-carboxylic acid
CID 19361808
1-[(Tert-butoxy)carbonyl]-4-ethylpiperidine-4-carboxylic acid
CID 22169097
trans-1-Boc-3-methylpiperidine-4-carboxylic acid
CID 40478946
1-[(Tert-butoxy)carbonyl]-3,3-dimethylpiperidine-4-carboxylic acid
CID 84709133
1-Carboxy-methylisonipecotic acid
CID 22327176
5-Trimethyl-4-piperidinecarboxylic acid
CID 83905880

Frequently Asked Questions

What is the IUPAC name of (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid?
The IUPAC name of (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid (CID 118235527) is (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid.
What is the SMILES notation for (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid?
The canonical SMILES for (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid is C[C@@H]1C[N@@+](C(=O)O)(C(C)(C)C)CCC1(C)C(=O)O.
What is the InChIKey of (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid?
The InChIKey is FYSOYPADRFBYSU-XUXABGAHSA-O. The full InChI is InChI=1S/C13H23NO4/c1-9-8-14(11(17)18,12(2,3)4)7-6-13(9,5)10(15)16/h9H,6-8H2,1-5H3,(H-,15,16,17,18)/p+1/t9-,13?,14+/m1/s1.
What are the key properties of (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid?
(1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid has a molecular weight of 258.34 g/mol, XLogP of 2.41, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-1-tert-butyl-3,4-dimethylpiperidin-1-ium-1,4-dicarboxylic acid is sourced from PubChem (CID 118235527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).