tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate

C12H19NO3 — CID 138987891

IUPACtert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-8-4-7(9)6-10(8)14/h7-9H,4-6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1
InChIKeyGOMKFUNPSCZRAT-IWSPIJDZSA-N
MW225.29 g/mol
LogP1.88
Rot. Bonds1

About tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate

tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate (PubChem CID 138987891) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate
PubChem CID138987891
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Nametert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate
SMILESCC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CC2=O
InChIInChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-8-4-7(9)6-10(8)14/h7-9H,4-6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1
InChIKeyGOMKFUNPSCZRAT-IWSPIJDZSA-N
XLogP1.88
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 51.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate (CID 138987891) is tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate is CC(C)(C)OC(=O)N[C@@H]1C[C@H]2C[C@@H]1CC2=O.
What is the InChIKey of tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate?
The InChIKey is GOMKFUNPSCZRAT-IWSPIJDZSA-N. The full InChI is InChI=1S/C12H19NO3/c1-12(2,3)16-11(15)13-9-5-8-4-7(9)6-10(8)14/h7-9H,4-6H2,1-3H3,(H,13,15)/t7-,8-,9-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate?
tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate has a molecular weight of 225.29 g/mol, XLogP of 1.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R,4R)-5-oxo-2-bicyclo[2.2.1]heptanyl]carbamate is sourced from PubChem (CID 138987891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).