tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride

C13H27ClN2O2 — CID 45072245

IUPACtert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5;/h10-11,14H,6-9H2,1-5H3;1H/t11-;/m0./s1
InChIKeyBHOIFVAVTYMLAU-MERQFXBCSA-N
MW278.82 g/mol
LogP2.66
Rot. Bonds2

About tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride

tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride (PubChem CID 45072245) has the molecular formula C13H27ClN2O2 and a molecular weight of 278.82 g/mol. Its IUPAC name is tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
PubChem CID45072245
Molecular FormulaC13H27ClN2O2
Molecular Weight278.82 g/mol
Exact Mass278.18
IUPAC Nametert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
SMILESCC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl
InChIInChI=1S/C13H26N2O2.ClH/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5;/h10-11,14H,6-9H2,1-5H3;1H/t11-;/m0./s1
InChIKeyBHOIFVAVTYMLAU-MERQFXBCSA-N
XLogP2.66
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
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 176939396
tert-butyl 3-(2-hydroxyethyl)piperazine-1-carboxylate
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tert-butyl (3R)-3-(cyanomethyl)piperazine-1-carboxylate
CID 96603936
tert-butyl 3-methylpiperazine-1-carboxylate;hydrochloride
CID 24820292
tert-butyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]piperazine-1-carboxylate
CID 139034686
3-(2-methylpropyl)piperazine-1-carboxamide
CID 90242604
4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]butanoic acid
CID 82667418
tert-butyl 3-tert-butylpiperazine-1-carboxylate;hydrochloride
CID 57355298
N,N-dimethyl-3-(2-methylpropyl)piperazine-1-carboxamide
CID 82241726
benzyl (3R)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride
CID 45072616
tert-butyl 3-(1-fluoroethyl)piperazine-1-carboxylate
CID 83853732
tert-butyl (3R)-3-prop-2-enoylpiperazine-1-carboxylate
CID 66656818

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride?
The IUPAC name of tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride (CID 45072245) is tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride is CC(C)C[C@H]1CN(C(=O)OC(C)(C)C)CCN1.Cl.
What is the InChIKey of tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride?
The InChIKey is BHOIFVAVTYMLAU-MERQFXBCSA-N. The full InChI is InChI=1S/C13H26N2O2.ClH/c1-10(2)8-11-9-15(7-6-14-11)12(16)17-13(3,4)5;/h10-11,14H,6-9H2,1-5H3;1H/t11-;/m0./s1.
What are the key properties of tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride?
tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride has a molecular weight of 278.82 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-(2-methylpropyl)piperazine-1-carboxylate;hydrochloride is sourced from PubChem (CID 45072245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).