tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

C14H24N2O3 — CID 57047123

IUPACtert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-13(2,3)16-9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyDYZQSUKRVGXFLT-UWVGGRQHSA-N
MW268.36 g/mol
LogP2.01
Rot. Bonds

About tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 57047123) has the molecular formula C14H24N2O3 and a molecular weight of 268.36 g/mol. Its IUPAC name is tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID57047123
Molecular FormulaC14H24N2O3
Molecular Weight268.36 g/mol
Exact Mass268.18
IUPAC Nametert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2C(C)(C)C
InChIInChI=1S/C14H24N2O3/c1-13(2,3)16-9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1
InChIKeyDYZQSUKRVGXFLT-UWVGGRQHSA-N
XLogP2.01
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate (CID 57047123) is tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1C[C@@H]2C[C@H]1C(=O)N2C(C)(C)C.
What is the InChIKey of tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is DYZQSUKRVGXFLT-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H24N2O3/c1-13(2,3)16-9-7-10(11(16)17)15(8-9)12(18)19-14(4,5)6/h9-10H,7-8H2,1-6H3/t9-,10-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 268.36 g/mol, XLogP of 2.01, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1S,4S)-5-tert-butyl-6-oxo-2,5-diazabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 57047123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).