tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane

C19H40N2O2 — CID 143611070

IUPACtert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane
SMILESCC.CC.CC[C@@H](C)N1CC2CC(C1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H28N2O2.2C2H6/c1-6-11(2)16-8-12-7-13(10-16)17(9-12)14(18)19-15(3,4)5;2*1-2/h11-13H,6-10H2,1-5H3;2*1-2H3/t11-,12?,13?;;/m1../s1
InChIKeyKUBGREUYIOOFNW-ZZGUDKRMSA-N
MW328.54 g/mol
LogP4.78
Rot. Bonds2

About tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane

tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane (PubChem CID 143611070) has the molecular formula C19H40N2O2 and a molecular weight of 328.54 g/mol. Its IUPAC name is tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane.

Molecular Properties

Compound Nametert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane
PubChem CID143611070
Molecular FormulaC19H40N2O2
Molecular Weight328.54 g/mol
Exact Mass328.31
IUPAC Nametert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane
SMILESCC.CC.CC[C@@H](C)N1CC2CC(C1)N(C(=O)OC(C)(C)C)C2
InChIInChI=1S/C15H28N2O2.2C2H6/c1-6-11(2)16-8-12-7-13(10-16)17(9-12)14(18)19-15(3,4)5;2*1-2/h11-13H,6-10H2,1-5H3;2*1-2H3/t11-,12?,13?;;/m1../s1
InChIKeyKUBGREUYIOOFNW-ZZGUDKRMSA-N
XLogP4.78
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.54
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane with MolForge

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Related Compounds

tert-butyl (1S,5R)-3-(2-chloroacetyl)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 166056785
tert-butyl (1S,5S)-3,6-diazabicyclo[3.2.1]octane-6-carboxylate
CID 98051561
tert-butyl 5-(2-aminopropanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 91251971
tert-butyl 5-carbonochloridoyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 142456340
tert-butyl 3,8-diazabicyclo[4.2.1]nonane-8-carboxylate
CID 134513947
tert-butyl (1S,4S)-5-methyl-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 11435798
tert-butyl (1S,5R)-3,6-diazabicyclo[3.2.2]nonane-6-carboxylate
CID 75534864
tert-butyl 2-ethylaziridine-1-carboxylate
CID 73192323
tert-butyl 5-(2-amino-3,3-dimethylbutanoyl)-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
CID 76741177
ditert-butyl 7,9-diazabicyclo[4.2.2]decane-7,9-dicarboxylate
CID 69231191
tert-butyl 2-propan-2-ylaziridine-1-carboxylate
CID 73192324
tert-butyl N-[1-butan-2-yl-5-(2,2-dimethylpropyl)piperidin-3-yl]carbamate
CID 112544588

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane?
The IUPAC name of tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane (CID 143611070) is tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane.
What is the SMILES notation for tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane?
The canonical SMILES for tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane is CC.CC.CC[C@@H](C)N1CC2CC(C1)N(C(=O)OC(C)(C)C)C2.
What is the InChIKey of tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane?
The InChIKey is KUBGREUYIOOFNW-ZZGUDKRMSA-N. The full InChI is InChI=1S/C15H28N2O2.2C2H6/c1-6-11(2)16-8-12-7-13(10-16)17(9-12)14(18)19-15(3,4)5;2*1-2/h11-13H,6-10H2,1-5H3;2*1-2H3/t11-,12?,13?;;/m1../s1.
What are the key properties of tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane?
tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane has a molecular weight of 328.54 g/mol, XLogP of 4.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(2R)-butan-2-yl]-3,6-diazabicyclo[3.2.1]octane-6-carboxylate;ethane is sourced from PubChem (CID 143611070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).