(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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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).