(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one

C7H9NO2 — CID 149429847

IUPAC(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESN[C@@H]1C=C[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C7H9NO2/c8-6-2-1-4-3-5(6)7(9)10-4/h1-2,4-6H,3,8H2/t4-,5-,6+/m0/s1
InChIKeyYUVDQTVXYDCMAM-HCWXCVPCSA-N
MW139.15 g/mol
LogP-0.18
Rot. Bonds

About (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one

(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one (PubChem CID 149429847) has the molecular formula C7H9NO2 and a molecular weight of 139.15 g/mol. Its IUPAC name is (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one.

Molecular Properties

Compound Name(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
PubChem CID149429847
Molecular FormulaC7H9NO2
Molecular Weight139.15 g/mol
Exact Mass139.06
IUPAC Name(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one
SMILESN[C@@H]1C=C[C@H]2C[C@@H]1C(=O)O2
InChIInChI=1S/C7H9NO2/c8-6-2-1-4-3-5(6)7(9)10-4/h1-2,4-6H,3,8H2/t4-,5-,6+/m0/s1
InChIKeyYUVDQTVXYDCMAM-HCWXCVPCSA-N
XLogP-0.18
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.15
LogP ≤ 5-0.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

prop-2-enyl (1S,2S,3S,4R)-3-amino-7-oxabicyclo[2.2.1]hept-5-ene-2-carboxylate
CID 138980135
(2R,3S,3aS,8aS)-3-amino-2-ethenyl-3,3a,6,8a-tetrahydro-2H-furo[3,2-c]oxepin-4-one
CID 12157567

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The IUPAC name of (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one (CID 149429847) is (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one.
What is the SMILES notation for (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The canonical SMILES for (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one is N[C@@H]1C=C[C@H]2C[C@@H]1C(=O)O2.
What is the InChIKey of (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one?
The InChIKey is YUVDQTVXYDCMAM-HCWXCVPCSA-N. The full InChI is InChI=1S/C7H9NO2/c8-6-2-1-4-3-5(6)7(9)10-4/h1-2,4-6H,3,8H2/t4-,5-,6+/m0/s1.
What are the key properties of (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one?
(1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one has a molecular weight of 139.15 g/mol, XLogP of -0.18, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5R)-2-amino-6-oxabicyclo[3.2.1]oct-3-en-7-one is sourced from PubChem (CID 149429847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).