tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate

C12H20N2O3 — CID 67034900

IUPACtert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1C(N)=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-8-5-4-7(6-8)9(14)10(13)15/h7-9H,4-6H2,1-3H3,(H2,13,15)/t7-,8+,9+/m0/s1
InChIKeyOABJSUSIXUZQSC-DJLDLDEBSA-N
MW240.30 g/mol
LogP1.26
Rot. Bonds1

About tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate

tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate (PubChem CID 67034900) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
PubChem CID67034900
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Nametert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate
SMILESCC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1C(N)=O
InChIInChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-8-5-4-7(6-8)9(14)10(13)15/h7-9H,4-6H2,1-3H3,(H2,13,15)/t7-,8+,9+/m0/s1
InChIKeyOABJSUSIXUZQSC-DJLDLDEBSA-N
XLogP1.26
TPSA72.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The IUPAC name of tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate (CID 67034900) is tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The canonical SMILES for tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate is CC(C)(C)OC(=O)N1[C@@H]2CC[C@@H](C2)[C@@H]1C(N)=O.
What is the InChIKey of tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
The InChIKey is OABJSUSIXUZQSC-DJLDLDEBSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-12(2,3)17-11(16)14-8-5-4-7(6-8)9(14)10(13)15/h7-9H,4-6H2,1-3H3,(H2,13,15)/t7-,8+,9+/m0/s1.
What are the key properties of tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate?
tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate has a molecular weight of 240.30 g/mol, XLogP of 1.26, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,3R,4S)-3-carbamoyl-2-azabicyclo[2.2.1]heptane-2-carboxylate is sourced from PubChem (CID 67034900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).