(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid

C11H22NO3+ — CID 67123363

IUPAC(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@H](CO)C1
InChIInChI=1S/C11H21NO3/c1-11(2,3)12(10(14)15)6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/p+1/t9-,12?/m0/s1
InChIKeyOBZQODHBLBRKIX-QHGLUPRGSA-O
MW216.30 g/mol
LogP1.68
Rot. Bonds1

About (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid

(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid (PubChem CID 67123363) has the molecular formula C11H22NO3+ and a molecular weight of 216.30 g/mol. Its IUPAC name is (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid
PubChem CID67123363
Molecular FormulaC11H22NO3+
Molecular Weight216.30 g/mol
Exact Mass216.16
IUPAC Name(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid
SMILESCC(C)(C)[N+]1(C(=O)O)CCC[C@H](CO)C1
InChIInChI=1S/C11H21NO3/c1-11(2,3)12(10(14)15)6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/p+1/t9-,12?/m0/s1
InChIKeyOBZQODHBLBRKIX-QHGLUPRGSA-O
XLogP1.68
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.30
LogP ≤ 51.68
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

(3S)-1-tert-butyl-3-(2-oxopyrrolidin-1-yl)piperidin-1-ium-1-carboxylic acid
CID 68754483
(3R)-1-tert-butyl-3-[(2-nitroanilino)methyl]piperidin-1-ium-1-carboxylate
CID 68868014
1-tert-butyl-4-ethyl-5-hydroxyazepan-1-ium-1,4-dicarboxylic acid
CID 91459865
1-tert-butyl-4-(iodomethyl)piperidin-1-ium-1-carboxylate
CID 68637618
cyclobutylmethanol;ethanol
CID 68532840
1-tert-butyl-4-(chloromethyl)piperidin-1-ium-1,4-dicarboxylic acid
CID 68752322
[(1S,3R)-3-(hydroxymethyl)cyclohexyl]carbamic acid
CID 166709107
cyclotetradecylmethanol
CID 23468347
[4-(hydroxymethyl)cyclohexyl] N-tert-butyl-N-methylcarbamate
CID 165388275
(3R)-1-tert-butyl-3-[[2-[[2-[tert-butyl(dimethyl)silyl]oxyethyl-[(8S)-5,6,7,8-tetrahydroquinolin-8-yl]amino]methyl]benzimidazol-1-yl]methyl]piperidin-1-ium-1-carboxylic acid
CID 68868597
cyclobutylmethanol;methanesulfonic acid
CID 71380993
3-[4-(hydroxymethyl)piperidin-1-yl]-2,2-dimethyl-3-oxopropanoic acid
CID 82821924

Frequently Asked Questions

What is the IUPAC name of (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid?
The IUPAC name of (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid (CID 67123363) is (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid.
What is the SMILES notation for (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid?
The canonical SMILES for (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid is CC(C)(C)[N+]1(C(=O)O)CCC[C@H](CO)C1.
What is the InChIKey of (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid?
The InChIKey is OBZQODHBLBRKIX-QHGLUPRGSA-O. The full InChI is InChI=1S/C11H21NO3/c1-11(2,3)12(10(14)15)6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/p+1/t9-,12?/m0/s1.
What are the key properties of (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid?
(3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid has a molecular weight of 216.30 g/mol, XLogP of 1.68, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-tert-butyl-3-(hydroxymethyl)piperidin-1-ium-1-carboxylic acid is sourced from PubChem (CID 67123363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).