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

C7H9NO4 — CID 68768093

IUPAC(1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO
InChIInChI=1S/C7H9NO4/c9-2-5-3-1-4(3)6(10)8(5)7(11)12/h3-5,9H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1
InChIKeyBWAKDRKJBAQYGP-WISUUJSJSA-N
MW171.15 g/mol
LogP-0.50
Rot. Bonds1

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

(1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (PubChem CID 68768093) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.

Molecular Properties

Compound Name(1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
PubChem CID68768093
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name(1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid
SMILESO=C(O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO
InChIInChI=1S/C7H9NO4/c9-2-5-3-1-4(3)6(10)8(5)7(11)12/h3-5,9H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1
InChIKeyBWAKDRKJBAQYGP-WISUUJSJSA-N
XLogP-0.50
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-0.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The IUPAC name of (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid (CID 68768093) is (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid.
What is the SMILES notation for (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The canonical SMILES for (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is O=C(O)N1C(=O)[C@H]2C[C@H]2[C@@H]1CO.
What is the InChIKey of (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
The InChIKey is BWAKDRKJBAQYGP-WISUUJSJSA-N. The full InChI is InChI=1S/C7H9NO4/c9-2-5-3-1-4(3)6(10)8(5)7(11)12/h3-5,9H,1-2H2,(H,11,12)/t3-,4+,5+/m1/s1.
What are the key properties of (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid?
(1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -0.50, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,5S)-2-(hydroxymethyl)-4-oxo-3-azabicyclo[3.1.0]hexane-3-carboxylic acid is sourced from PubChem (CID 68768093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).