tert-butyl piperazin-4-ium-1-carboxylate

C9H19N2O2+ — CID 6930546

IUPACtert-butyl piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH2+]CC1
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1
InChIKeyCWXPZXBSDSIRCS-UHFFFAOYSA-O
MW187.26 g/mol
LogP-0.20
Rot. Bonds

About tert-butyl piperazin-4-ium-1-carboxylate

tert-butyl piperazin-4-ium-1-carboxylate (PubChem CID 6930546) has the molecular formula C9H19N2O2+ and a molecular weight of 187.26 g/mol. Its IUPAC name is tert-butyl piperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl piperazin-4-ium-1-carboxylate
PubChem CID6930546
Molecular FormulaC9H19N2O2+
Molecular Weight187.26 g/mol
Exact Mass187.14
IUPAC Nametert-butyl piperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH2+]CC1
InChIInChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1
InChIKeyCWXPZXBSDSIRCS-UHFFFAOYSA-O
XLogP-0.20
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.26
LogP ≤ 5-0.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of tert-butyl piperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl piperazin-4-ium-1-carboxylate (CID 6930546) is tert-butyl piperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl piperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl piperazin-4-ium-1-carboxylate is CC(C)(C)OC(=O)N1CC[NH2+]CC1.
What is the InChIKey of tert-butyl piperazin-4-ium-1-carboxylate?
The InChIKey is CWXPZXBSDSIRCS-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H18N2O2/c1-9(2,3)13-8(12)11-6-4-10-5-7-11/h10H,4-7H2,1-3H3/p+1.
What are the key properties of tert-butyl piperazin-4-ium-1-carboxylate?
tert-butyl piperazin-4-ium-1-carboxylate has a molecular weight of 187.26 g/mol, XLogP of -0.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl piperazin-4-ium-1-carboxylate is sourced from PubChem (CID 6930546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).