tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate

C15H23N2O2+ — CID 7015615

IUPACtert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH2+][C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-9-16-13(11-17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyHRRFJZULVYGVNJ-ZDUSSCGKSA-O
MW263.36 g/mol
LogP1.54
Rot. Bonds1

About tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate

tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate (PubChem CID 7015615) has the molecular formula C15H23N2O2+ and a molecular weight of 263.36 g/mol. Its IUPAC name is tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate
PubChem CID7015615
Molecular FormulaC15H23N2O2+
Molecular Weight263.36 g/mol
Exact Mass263.18
IUPAC Nametert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[NH2+][C@H](c2ccccc2)C1
InChIInChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-9-16-13(11-17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/p+1/t13-/m0/s1
InChIKeyHRRFJZULVYGVNJ-ZDUSSCGKSA-O
XLogP1.54
TPSA46.15 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.36
LogP ≤ 51.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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CID 57440165
tert-butyl 2-phenylmorpholine-4-carboxylate
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tert-butyl 3-phenylpiperazine-1-carboxylate
CID 2735358
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tert-butyl 3-(3-phenylphenyl)piperidine-1-carboxylate
CID 155788326
tert-butyl 3-(3-phenylazepane-1-carbonyl)piperidine-1-carboxylate
CID 121146182
tert-butyl (1R,5R,6S)-6-phenyl-2-azabicyclo[3.1.0]hexane-2-carboxylate
CID 178086462
tert-butyl 3-(1,1-diphenylethyl)pyrrolidine-1-carboxylate
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tert-butyl (7S)-7-(aminomethyl)-6-phenyl-1,4-oxazepane-4-carboxylate
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CID 169115760

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate (CID 7015615) is tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate is CC(C)(C)OC(=O)N1CC[NH2+][C@H](c2ccccc2)C1.
What is the InChIKey of tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate?
The InChIKey is HRRFJZULVYGVNJ-ZDUSSCGKSA-O. The full InChI is InChI=1S/C15H22N2O2/c1-15(2,3)19-14(18)17-10-9-16-13(11-17)12-7-5-4-6-8-12/h4-8,13,16H,9-11H2,1-3H3/p+1/t13-/m0/s1.
What are the key properties of tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate?
tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate has a molecular weight of 263.36 g/mol, XLogP of 1.54, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-phenylpiperazin-4-ium-1-carboxylate is sourced from PubChem (CID 7015615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).