5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid

C7H9NO4 — CID 130020941

IUPAC5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid
SMILESNC1C(O)C=C(C(=O)O)C2OC21
InChIInChI=1S/C7H9NO4/c8-4-3(9)1-2(7(10)11)5-6(4)12-5/h1,3-6,9H,8H2,(H,10,11)
InChIKeyPGVPDAOTSVOFRI-UHFFFAOYSA-N
MW171.15 g/mol
LogP-1.53
Rot. Bonds1

About 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid

5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid (PubChem CID 130020941) has the molecular formula C7H9NO4 and a molecular weight of 171.15 g/mol. Its IUPAC name is 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid
PubChem CID130020941
Molecular FormulaC7H9NO4
Molecular Weight171.15 g/mol
Exact Mass171.05
IUPAC Name5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid
SMILESNC1C(O)C=C(C(=O)O)C2OC21
InChIInChI=1S/C7H9NO4/c8-4-3(9)1-2(7(10)11)5-6(4)12-5/h1,3-6,9H,8H2,(H,10,11)
InChIKeyPGVPDAOTSVOFRI-UHFFFAOYSA-N
XLogP-1.53
TPSA96.08 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.15
LogP ≤ 5-1.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

Analyze 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-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

Related Compounds

(1S,4S,5R)-4-hydroxy-6,8-dioxabicyclo[3.2.1]oct-2-ene-2-carboxylic acid
CID 139680262
(3R,4R,5S)-4,5-diamino-3-hydroxycyclohexene-1-carboxylic acid
CID 68821914
(1S,5R,6S)-5-hydroxy-7-oxabicyclo[4.1.0]hept-3-ene-3-carboxylic acid
CID 87931543
(3aR,5aR,8aR,8bR)-2,2,7,7-tetramethyl-3a,5a,8a,8b-tetrahydro-[1,3]dioxolo[4,5-g][1,3]benzodioxole-4-carboxylic acid
CID 10801967
(2R)-3-amino-2-hydroxy-2,3-dihydrooxepine-4-carboxylic acid
CID 146680848
N-(5-hydroxy-2-oxo-7-oxabicyclo[4.1.0]hept-3-en-3-yl)acetamide
CID 14413086
benzoic acid;(1R,2S)-cyclohexa-3,5-diene-1,2-diol
CID 71406115
benzene;urea;hydrofluoride
CID 162232963
(2S,3R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid;hydrochloride
CID 171689587
(4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 88997793
(2R,3S,4R)-2,3,4-trihydroxy-3,4-dihydro-2H-pyran-6-carboxylic acid
CID 46936474
strontium;benzoic acid;hydride
CID 173012916

Frequently Asked Questions

What is the IUPAC name of 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid (CID 130020941) is 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid is NC1C(O)C=C(C(=O)O)C2OC21.
What is the InChIKey of 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid?
The InChIKey is PGVPDAOTSVOFRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO4/c8-4-3(9)1-2(7(10)11)5-6(4)12-5/h1,3-6,9H,8H2,(H,10,11).
What are the key properties of 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid?
5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid has a molecular weight of 171.15 g/mol, XLogP of -1.53, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-4-hydroxy-7-oxabicyclo[4.1.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 130020941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).