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

C11H17NO4 — CID 66857970

IUPAC(1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@@H]1C(=O)N(C(=O)O)[C@H]2CO
InChIInChI=1S/C11H17NO4/c1-10(2,3)11-4-6(11)8(14)12(9(15)16)7(11)5-13/h6-7,13H,4-5H2,1-3H3,(H,15,16)/t6-,7+,11+/m1/s1
InChIKeyFLQGUGFVWNJNHL-BUYFANAVSA-N
MW227.26 g/mol
LogP0.92
Rot. Bonds1

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

(1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 66857970) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID66857970
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Name(1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESCC(C)(C)[C@@]12C[C@@H]1C(=O)N(C(=O)O)[C@H]2CO
InChIInChI=1S/C11H17NO4/c1-10(2,3)11-4-6(11)8(14)12(9(15)16)7(11)5-13/h6-7,13H,4-5H2,1-3H3,(H,15,16)/t6-,7+,11+/m1/s1
InChIKeyFLQGUGFVWNJNHL-BUYFANAVSA-N
XLogP0.92
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 66857970) is (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is CC(C)(C)[C@@]12C[C@@H]1C(=O)N(C(=O)O)[C@H]2CO.
What is the InChIKey of (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is FLQGUGFVWNJNHL-BUYFANAVSA-N. The full InChI is InChI=1S/C11H17NO4/c1-10(2,3)11-4-6(11)8(14)12(9(15)16)7(11)5-13/h6-7,13H,4-5H2,1-3H3,(H,15,16)/t6-,7+,11+/m1/s1.
What are the key properties of (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 227.26 g/mol, XLogP of 0.92, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-1-tert-butyl-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 66857970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).