1-tert-butylpiperazin-1-ium-1-carboxamide

C9H20N3O+ — CID 67462165

IUPAC1-tert-butylpiperazin-1-ium-1-carboxamide
SMILESCC(C)(C)[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C9H19N3O/c1-9(2,3)12(8(10)13)6-4-11-5-7-12/h11H,4-7H2,1-3H3,(H-,10,13)/p+1
InChIKeyRKOPPMNPVQWVQO-UHFFFAOYSA-O
MW186.28 g/mol
LogP0.28
Rot. Bonds

About 1-tert-butylpiperazin-1-ium-1-carboxamide

1-tert-butylpiperazin-1-ium-1-carboxamide (PubChem CID 67462165) has the molecular formula C9H20N3O+ and a molecular weight of 186.28 g/mol. Its IUPAC name is 1-tert-butylpiperazin-1-ium-1-carboxamide.

Molecular Properties

Compound Name1-tert-butylpiperazin-1-ium-1-carboxamide
PubChem CID67462165
Molecular FormulaC9H20N3O+
Molecular Weight186.28 g/mol
Exact Mass186.16
IUPAC Name1-tert-butylpiperazin-1-ium-1-carboxamide
SMILESCC(C)(C)[N+]1(C(N)=O)CCNCC1
InChIInChI=1S/C9H19N3O/c1-9(2,3)12(8(10)13)6-4-11-5-7-12/h11H,4-7H2,1-3H3,(H-,10,13)/p+1
InChIKeyRKOPPMNPVQWVQO-UHFFFAOYSA-O
XLogP0.28
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500186.28
LogP ≤ 50.28
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

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acetamide;piperazine
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1-carbamimidoylpiperazin-1-ium-1-carboxamide
CID 69030693
tert-butylcarbamic acid;piperazine
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carbamoyl chloride;piperazine
CID 22220031
carbamothioic S-acid;piperazine
CID 118023259
(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
CID 67123405
1-(2-methoxyphenyl)piperazin-1-ium-1-carboxamide
CID 91388193
tert-butyl formate;carbamic acid;piperazine
CID 174978332
tert-butyl carbamate;ethane;piperidine
CID 143654925
2-methylpropanamide;pyrrolidine
CID 174809960

Frequently Asked Questions

What is the IUPAC name of 1-tert-butylpiperazin-1-ium-1-carboxamide?
The IUPAC name of 1-tert-butylpiperazin-1-ium-1-carboxamide (CID 67462165) is 1-tert-butylpiperazin-1-ium-1-carboxamide.
What is the SMILES notation for 1-tert-butylpiperazin-1-ium-1-carboxamide?
The canonical SMILES for 1-tert-butylpiperazin-1-ium-1-carboxamide is CC(C)(C)[N+]1(C(N)=O)CCNCC1.
What is the InChIKey of 1-tert-butylpiperazin-1-ium-1-carboxamide?
The InChIKey is RKOPPMNPVQWVQO-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H19N3O/c1-9(2,3)12(8(10)13)6-4-11-5-7-12/h11H,4-7H2,1-3H3,(H-,10,13)/p+1.
What are the key properties of 1-tert-butylpiperazin-1-ium-1-carboxamide?
1-tert-butylpiperazin-1-ium-1-carboxamide has a molecular weight of 186.28 g/mol, XLogP of 0.28, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butylpiperazin-1-ium-1-carboxamide is sourced from PubChem (CID 67462165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).