tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride

C16H32ClN2O2+ — CID 118163567

IUPACtert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride
SMILESC[C@@H]1CCC[N+](C(=O)OC(C)(C)C)(C2CCNCC2)C1.Cl
InChIInChI=1S/C16H31N2O2.ClH/c1-13-6-5-11-18(12-13,14-7-9-17-10-8-14)15(19)20-16(2,3)4;/h13-14,17H,5-12H2,1-4H3;1H/q+1;/t13-,18?;/m1./s1
InChIKeyPWTHERAGARYMTF-VCJQCBJBSA-N
MW319.90 g/mol
LogP3.34
Rot. Bonds1

About tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride

tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride (PubChem CID 118163567) has the molecular formula C16H32ClN2O2+ and a molecular weight of 319.90 g/mol. Its IUPAC name is tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride
PubChem CID118163567
Molecular FormulaC16H32ClN2O2+
Molecular Weight319.90 g/mol
Exact Mass319.21
IUPAC Nametert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride
SMILESC[C@@H]1CCC[N+](C(=O)OC(C)(C)C)(C2CCNCC2)C1.Cl
InChIInChI=1S/C16H31N2O2.ClH/c1-13-6-5-11-18(12-13,14-7-9-17-10-8-14)15(19)20-16(2,3)4;/h13-14,17H,5-12H2,1-4H3;1H/q+1;/t13-,18?;/m1./s1
InChIKeyPWTHERAGARYMTF-VCJQCBJBSA-N
XLogP3.34
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.90
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride (CID 118163567) is tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride is C[C@@H]1CCC[N+](C(=O)OC(C)(C)C)(C2CCNCC2)C1.Cl.
What is the InChIKey of tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride?
The InChIKey is PWTHERAGARYMTF-VCJQCBJBSA-N. The full InChI is InChI=1S/C16H31N2O2.ClH/c1-13-6-5-11-18(12-13,14-7-9-17-10-8-14)15(19)20-16(2,3)4;/h13-14,17H,5-12H2,1-4H3;1H/q+1;/t13-,18?;/m1./s1.
What are the key properties of tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride?
tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride has a molecular weight of 319.90 g/mol, XLogP of 3.34, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-methyl-1-piperidin-4-ylpiperidin-1-ium-1-carboxylate;hydrochloride is sourced from PubChem (CID 118163567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).