tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

C11H17NO4 — CID 66857968

IUPACtert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(5-13)6-4-7(6)9(12)14/h6-8,13H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyVWRHEPAGKDNMPA-CSMHCCOUSA-N
MW227.26 g/mol
LogP0.76
Rot. Bonds1

About tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate

tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (PubChem CID 66857968) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
PubChem CID66857968
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Nametert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate
SMILESCC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO
InChIInChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(5-13)6-4-7(6)9(12)14/h6-8,13H,4-5H2,1-3H3/t6-,7+,8+/m1/s1
InChIKeyVWRHEPAGKDNMPA-CSMHCCOUSA-N
XLogP0.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The IUPAC name of tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate (CID 66857968) is tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate.
What is the SMILES notation for tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The canonical SMILES for tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is CC(C)(C)OC(=O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO.
What is the InChIKey of tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
The InChIKey is VWRHEPAGKDNMPA-CSMHCCOUSA-N. The full InChI is InChI=1S/C11H17NO4/c1-11(2,3)16-10(15)12-8(5-13)6-4-7(6)9(12)14/h6-8,13H,4-5H2,1-3H3/t6-,7+,8+/m1/s1.
What are the key properties of tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate?
tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.76, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylate is sourced from PubChem (CID 66857968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).