(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

C7H9NO3 — CID 12996083

IUPAC(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H9NO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-6H,8H2,(H,9,10)/t3-,4+,5-,6+/m1/s1
InChIKeyYKLWNGBAMDGQQX-MOJAZDJTSA-N
MW155.15 g/mol
LogP-0.65
Rot. Bonds1

About (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid

(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (PubChem CID 12996083) has the molecular formula C7H9NO3 and a molecular weight of 155.15 g/mol. Its IUPAC name is (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.

Molecular Properties

Compound Name(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
PubChem CID12996083
Molecular FormulaC7H9NO3
Molecular Weight155.15 g/mol
Exact Mass155.06
IUPAC Name(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid
SMILESN[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2
InChIInChI=1S/C7H9NO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-6H,8H2,(H,9,10)/t3-,4+,5-,6+/m1/s1
InChIKeyYKLWNGBAMDGQQX-MOJAZDJTSA-N
XLogP-0.65
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.15
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The IUPAC name of (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid (CID 12996083) is (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid.
What is the SMILES notation for (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The canonical SMILES for (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is N[C@@H]1[C@H](C(=O)O)[C@H]2C=C[C@@H]1O2.
What is the InChIKey of (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
The InChIKey is YKLWNGBAMDGQQX-MOJAZDJTSA-N. The full InChI is InChI=1S/C7H9NO3/c8-6-4-2-1-3(11-4)5(6)7(9)10/h1-6H,8H2,(H,9,10)/t3-,4+,5-,6+/m1/s1.
What are the key properties of (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid?
(1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid has a molecular weight of 155.15 g/mol, XLogP of -0.65, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,3R,4S)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylic acid is sourced from PubChem (CID 12996083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).