tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

C21H38N4O4 — CID 165064121

IUPACtert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2.CN1C2CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H20N2O2.C10H18N2O2/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h8-9H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3
InChIKeyRRNLSBDQRMSRFF-UHFFFAOYSA-N
MW410.56 g/mol
LogP2.28
Rot. Bonds

About tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate

tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (PubChem CID 165064121) has the molecular formula C21H38N4O4 and a molecular weight of 410.56 g/mol. Its IUPAC name is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
PubChem CID165064121
Molecular FormulaC21H38N4O4
Molecular Weight410.56 g/mol
Exact Mass410.29
IUPAC Nametert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1CC2CC(C1)N2.CN1C2CC1CN(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C11H20N2O2.C10H18N2O2/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h8-9H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3
InChIKeyRRNLSBDQRMSRFF-UHFFFAOYSA-N
XLogP2.28
TPSA74.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.56
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate with MolForge

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Related Compounds

Tert-butyl 3-(azetidin-3-yl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 156697015
Tert-butyl 4-(4-methylpiperazin-1-yl)piperidine-1-carboxylate;1-methyl-4-piperidin-4-ylpiperazine;hydrochloride
CID 159432705
tert-butyl (3S)-4-cyclobutyl-3-methylpiperazine-1-carboxylate;tert-butyl (3R)-3-methylpiperidine-1-carboxylate;(2S)-1-cyclobutyl-2-methylpiperazine;(3R)-3-methylpiperidine
CID 160639884
tert-butyl 4-tert-butylpiperazine-1-carboxylate;1-tert-butyl-N,N-dimethylpiperidin-4-amine;1-tert-butylpiperazine;N'-tert-butyl-N,N,N'-trimethylethane-1,2-diamine;N'-tert-butyl-N,N,N'-trimethylpropane-1,3-diamine;N,N-diethyl-2-methylpropan-2-amine;N,2-dimethylpropan-2-amine;N-ethyl-2-methylpropan-2-amine;1-methyl-4-propan-2-ylpiperazine;N,N,2-trimethylpropan-2-amine
CID 161464387
4-(Azetidin-1-yl)piperidine;tert-butyl 4-(azetidin-1-yl)piperidine-1-carboxylate;tert-butyl 4-oxopiperidine-1-carboxylate
CID 161697321
Tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;6-methyl-3,6-diazabicyclo[3.1.1]heptane;hydrochloride
CID 164997417
Tert-butyl 2,7-diazaspiro[3.5]nonane-2-carboxylate;tert-butyl 2,7-diazaspiro[3.5]nonane-7-carboxylate;tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate
CID 167664390
Tert-butyl 3-piperidin-3-yl-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84812163
Tert-butyl 3-(piperidin-2-ylmethyl)-3,6-diazabicyclo[3.1.1]heptane-6-carboxylate
CID 84815567
Tert-butyl 4-[(1,4-diazabicyclo[2.2.2]octan-2-ylmethylamino)methyl]piperidine-1-carboxylate
CID 102560429
Tert-butyl 4-[(1-azabicyclo[2.2.2]octan-3-ylamino)methyl]piperidine-1-carboxylate
CID 103730079

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The IUPAC name of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate (CID 165064121) is tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate.
What is the SMILES notation for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The canonical SMILES for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is CC(C)(C)OC(=O)N1CC2CC(C1)N2.CN1C2CC1CN(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
The InChIKey is RRNLSBDQRMSRFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H20N2O2.C10H18N2O2/c1-11(2,3)15-10(14)13-6-8-5-9(7-13)12(8)4;1-10(2,3)14-9(13)12-5-7-4-8(6-12)11-7/h8-9H,5-7H2,1-4H3;7-8,11H,4-6H2,1-3H3.
What are the key properties of tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate?
tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate has a molecular weight of 410.56 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3,6-diazabicyclo[3.1.1]heptane-3-carboxylate;tert-butyl 6-methyl-3,6-diazabicyclo[3.1.1]heptane-3-carboxylate is sourced from PubChem (CID 165064121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).