(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid

C8H11NO5 — CID 135318070

IUPAC(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC2(CO)CC2N1C(=O)O
InChIInChI=1S/C8H11NO5/c10-3-8-1-4(6(11)12)9(7(13)14)5(8)2-8/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5?,8?/m0/s1
InChIKeyHIOKSLZQCATFPU-ZHBRMIHBSA-N
MW201.18 g/mol
LogP-0.43
Rot. Bonds2

About (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid

(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (PubChem CID 135318070) has the molecular formula C8H11NO5 and a molecular weight of 201.18 g/mol. Its IUPAC name is (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.

Molecular Properties

Compound Name(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
PubChem CID135318070
Molecular FormulaC8H11NO5
Molecular Weight201.18 g/mol
Exact Mass201.06
IUPAC Name(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid
SMILESO=C(O)[C@@H]1CC2(CO)CC2N1C(=O)O
InChIInChI=1S/C8H11NO5/c10-3-8-1-4(6(11)12)9(7(13)14)5(8)2-8/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5?,8?/m0/s1
InChIKeyHIOKSLZQCATFPU-ZHBRMIHBSA-N
XLogP-0.43
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.18
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic 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 (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The IUPAC name of (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid (CID 135318070) is (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid.
What is the SMILES notation for (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The canonical SMILES for (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is O=C(O)[C@@H]1CC2(CO)CC2N1C(=O)O.
What is the InChIKey of (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
The InChIKey is HIOKSLZQCATFPU-ZHBRMIHBSA-N. The full InChI is InChI=1S/C8H11NO5/c10-3-8-1-4(6(11)12)9(7(13)14)5(8)2-8/h4-5,10H,1-3H2,(H,11,12)(H,13,14)/t4-,5?,8?/m0/s1.
What are the key properties of (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid?
(3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid has a molecular weight of 201.18 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-5-(hydroxymethyl)-2-azabicyclo[3.1.0]hexane-2,3-dicarboxylic acid is sourced from PubChem (CID 135318070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).