tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate

C10H18N2O2 — CID 161308597

IUPACtert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CN(C2)N1
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)8-4-7-5-12(6-7)11-8/h7-8,11H,4-6H2,1-3H3
InChIKeyVIOYRHIEWPEQRH-UHFFFAOYSA-N
MW198.27 g/mol
LogP0.54
Rot. Bonds1

About tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 161308597) has the molecular formula C10H18N2O2 and a molecular weight of 198.27 g/mol. Its IUPAC name is tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID161308597
Molecular FormulaC10H18N2O2
Molecular Weight198.27 g/mol
Exact Mass198.14
IUPAC Nametert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)C1CC2CN(C2)N1
InChIInChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)8-4-7-5-12(6-7)11-8/h7-8,11H,4-6H2,1-3H3
InChIKeyVIOYRHIEWPEQRH-UHFFFAOYSA-N
XLogP0.54
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.27
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 171795451
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ditert-butyl (2R,4S)-pyrrolidine-2,4-dicarboxylate
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(2R,6S)-4,6-bis[(2-methylpropan-2-yl)oxycarbonyl]piperazine-2-carboxylic acid
CID 155859069
tert-butyl 4-cyanopyrrolidine-2-carboxylate
CID 131739554
tert-butyl 1-methoxy-5-oxopyrazolidine-3-carboxylate
CID 89216650
tert-butyl (2R,4R)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 171397238
tert-butyl (2S,4S)-4-hydroxypyrrolidine-2-carboxylate;hydrochloride
CID 164886554
3-[(2-methylpropan-2-yl)oxycarbonyl]diazinane-1-carboxylic acid
CID 56621612
tetratert-butyl bicyclo[2.2.1]heptane-2,3,5,6-tetracarboxylate
CID 11431939
tert-butyl 1-azatricyclo[3.3.1.13,7]decane-2-carboxylate
CID 141371401
tert-butyl (2S,4S)-4-methyl-5-oxopyrrolidine-2-carboxylate
CID 11820076

Frequently Asked Questions

What is the IUPAC name of tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 161308597) is tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)C1CC2CN(C2)N1.
What is the InChIKey of tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is VIOYRHIEWPEQRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H18N2O2/c1-10(2,3)14-9(13)8-4-7-5-12(6-7)11-8/h7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 198.27 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 1,2-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 161308597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).