tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate

C11H17NO3 — CID 51016959

IUPACtert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyXWIJVOQGKJHEAJ-YUMQZZPRSA-N
MW211.26 g/mol
LogP1.73
Rot. Bonds

About tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate

tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate (PubChem CID 51016959) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate.

Molecular Properties

Compound Nametert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
PubChem CID51016959
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nametert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@H]2CC[C@H]1C(=O)C2
InChIInChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1
InChIKeyXWIJVOQGKJHEAJ-YUMQZZPRSA-N
XLogP1.73
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

Tert-butyl (2S)-2-acetylpyrrolidine-1-carboxylate
CID 10465808
tert-Butyl 2-oxo-7-azabicyclo(2.2.1)heptane-7-carboxylate
CID 15240743
rac-tert-butyl (1R,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate
CID 11790504
tert-butyl (2S)-2-propanoylpyrrolidine-1-carboxylate
CID 13584982
Tert-butyl 2-acetylpyrrolidine-1-carboxylate
CID 15587526
tert-butyl (2R)-2-acetylpyrrolidine-1-carboxylate
CID 57741610
tert-butyl (2R)-2-propanoylpyrrolidine-1-carboxylate
CID 92975389
Tert-butyl 2-ethyl-4-oxopyrrolidine-1-carboxylate
CID 129966193
Tert-butyl 2-propionylpyrrolidine-1-carboxylate
CID 13584981
(1R,4S)-7-Boc-2-oxo-7-azabicyclo[2.2.1]heptane
CID 10242252
Tert-butyl 7-oxo-1,2,3,5,6,8-hexahydropyrrolizin-4-ium-4-carboxylate
CID 22120195
tert-butyl (2R)-2-acetyl-4-oxopyrrolidine-1-carboxylate
CID 57741700

Frequently Asked Questions

What is the IUPAC name of tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The IUPAC name of tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate (CID 51016959) is tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate.
What is the SMILES notation for tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The canonical SMILES for tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate is CC(C)(C)OC(=O)N1[C@H]2CC[C@H]1C(=O)C2.
What is the InChIKey of tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
The InChIKey is XWIJVOQGKJHEAJ-YUMQZZPRSA-N. The full InChI is InChI=1S/C11H17NO3/c1-11(2,3)15-10(14)12-7-4-5-8(12)9(13)6-7/h7-8H,4-6H2,1-3H3/t7-,8-/m0/s1.
What are the key properties of tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate?
tert-butyl (1S,4S)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate has a molecular weight of 211.26 g/mol, XLogP of 1.73, 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)-2-oxo-7-azabicyclo[2.2.1]heptane-7-carboxylate is sourced from PubChem (CID 51016959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).