tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride

C10H19ClN2O2 — CID 134819080

IUPACtert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNC2CC21.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12;/h7-8,11H,4-6H2,1-3H3;1H
InChIKeySBYXNRSIURNDCT-UHFFFAOYSA-N
MW234.73 g/mol
LogP1.39
Rot. Bonds

About tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride

tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride (PubChem CID 134819080) has the molecular formula C10H19ClN2O2 and a molecular weight of 234.73 g/mol. Its IUPAC name is tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride.

Molecular Properties

Compound Nametert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
PubChem CID134819080
Molecular FormulaC10H19ClN2O2
Molecular Weight234.73 g/mol
Exact Mass234.11
IUPAC Nametert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride
SMILESCC(C)(C)OC(=O)N1CCNC2CC21.Cl
InChIInChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12;/h7-8,11H,4-6H2,1-3H3;1H
InChIKeySBYXNRSIURNDCT-UHFFFAOYSA-N
XLogP1.39
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.73
LogP ≤ 51.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 118488087
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tert-butyl (2S,3R)-2-ethyl-3-methylpiperazine-1-carboxylate
CID 169255149
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ditert-butyl 6-methyl-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b]pyrazine-1,4-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride?
The IUPAC name of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride (CID 134819080) is tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride.
What is the SMILES notation for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride?
The canonical SMILES for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride is CC(C)(C)OC(=O)N1CCNC2CC21.Cl.
What is the InChIKey of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride?
The InChIKey is SBYXNRSIURNDCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2.ClH/c1-10(2,3)14-9(13)12-5-4-11-7-6-8(7)12;/h7-8,11H,4-6H2,1-3H3;1H.
What are the key properties of tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride?
tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride has a molecular weight of 234.73 g/mol, XLogP of 1.39, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2,5-diazabicyclo[4.1.0]heptane-2-carboxylate;hydrochloride is sourced from PubChem (CID 134819080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).