tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride

C13H27ClN2O2 — CID 57355298

IUPACtert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNC(C(C)(C)C)C1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-12(2,3)10-9-15(8-7-14-10)11(16)17-13(4,5)6;/h10,14H,7-9H2,1-6H3;1H
InChIKeyCADRPFQADWMMKS-UHFFFAOYSA-N
MW278.82 g/mol
LogP2.66
Rot. Bonds

About tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride

tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride (PubChem CID 57355298) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
PubChem CID57355298
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Nametert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNC(C(C)(C)C)C1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-12(2,3)10-9-15(8-7-14-10)11(16)17-13(4,5)6;/h10,14H,7-9H2,1-6H3;1H
InChIKeyCADRPFQADWMMKS-UHFFFAOYSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.82
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 24820292
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CID 154550884
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tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072245
tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
CID 66656818
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl (3S)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911213
tert-butyl (3R)-3-methylpiperazine-1-carboxylate;N,N-diethylethanamine
CID 159911212
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
CID 53407692
tert-butyl (5aS,9aR)-1,2,3,5,5a,6,7,8,9,9a-decahydrobenzo[e][1,4]diazepine-4-carboxylate
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tert-butyl (3R)-3-ethenylpiperazine-1-carboxylate;ethane;molecular hydrogen
CID 176939375

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride (CID 57355298) is tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCNC(C(C)(C)C)C1.Cl.
What is the InChIKey of tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride?
The InChIKey is CADRPFQADWMMKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H26N2O2.ClH/c1-12(2,3)10-9-15(8-7-14-10)11(16)17-13(4,5)6;/h10,14H,7-9H2,1-6H3;1H.
What are the key properties of tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride?
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride has a molecular weight of 278.82 g/mol, XLogP of 2.66, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 57355298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).