tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

C11H19NO4 — CID 157020746

IUPACtert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-4-9-7(13)5-8(6)15-9/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9+/m0/s1
InChIKeySSRWRVPCHOGLDV-RBXMUDONSA-N
MW229.28 g/mol
LogP0.80
Rot. Bonds1

About tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate

tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (PubChem CID 157020746) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
PubChem CID157020746
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nametert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate
SMILESCC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2O
InChIInChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-4-9-7(13)5-8(6)15-9/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9+/m0/s1
InChIKeySSRWRVPCHOGLDV-RBXMUDONSA-N
XLogP0.80
TPSA67.79 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 50.80
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate (CID 157020746) is tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is CC(C)(C)OC(=O)N[C@H]1C[C@H]2O[C@@H]1C[C@@H]2O.
What is the InChIKey of tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
The InChIKey is SSRWRVPCHOGLDV-RBXMUDONSA-N. The full InChI is InChI=1S/C11H19NO4/c1-11(2,3)16-10(14)12-6-4-9-7(13)5-8(6)15-9/h6-9,13H,4-5H2,1-3H3,(H,12,14)/t6-,7-,8+,9+/m0/s1.
What are the key properties of tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate?
tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate has a molecular weight of 229.28 g/mol, XLogP of 0.80, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2S,4R,5S)-5-hydroxy-7-oxabicyclo[2.2.1]heptan-2-yl]carbamate is sourced from PubChem (CID 157020746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).