(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C9H11NO5 — CID 57094990

IUPAC(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C1CC(=O)[C@@H]2C(=O)O
InChIInChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4?,6?,7-/m1/s1
InChIKeyXLWZWJACCKTNJZ-OUCJVASTSA-N
MW213.19 g/mol
LogP-1.38
Rot. Bonds2

About (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 57094990) has the molecular formula C9H11NO5 and a molecular weight of 213.19 g/mol. Its IUPAC name is (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID57094990
Molecular FormulaC9H11NO5
Molecular Weight213.19 g/mol
Exact Mass213.06
IUPAC Name(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESC[C@@H](O)C1C(=O)N2C1CC(=O)[C@@H]2C(=O)O
InChIInChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4?,6?,7-/m1/s1
InChIKeyXLWZWJACCKTNJZ-OUCJVASTSA-N
XLogP-1.38
TPSA94.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 5-1.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 57094990) is (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is C[C@@H](O)C1C(=O)N2C1CC(=O)[C@@H]2C(=O)O.
What is the InChIKey of (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is XLWZWJACCKTNJZ-OUCJVASTSA-N. The full InChI is InChI=1S/C9H11NO5/c1-3(11)6-4-2-5(12)7(9(14)15)10(4)8(6)13/h3-4,6-7,11H,2H2,1H3,(H,14,15)/t3-,4?,6?,7-/m1/s1.
What are the key properties of (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 213.19 g/mol, XLogP of -1.38, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-6-[(1R)-1-hydroxyethyl]-3,7-dioxo-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 57094990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).