amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

C9H13NO2 — CID 89472520

IUPACamino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@H](C(=O)ON)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H13NO2/c1-5-6-2-3-7(4-6)8(5)9(11)12-10/h2-3,5-8H,4,10H2,1H3/t5-,6-,7+,8-/m0/s1
InChIKeyGRABQBLMOFYRBT-HSNKUXOKSA-N
MW167.21 g/mol
LogP0.86
Rot. Bonds1

About amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate

amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 89472520) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameamino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID89472520
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Nameamino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESC[C@@H]1[C@H](C(=O)ON)[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C9H13NO2/c1-5-6-2-3-7(4-6)8(5)9(11)12-10/h2-3,5-8H,4,10H2,1H3/t5-,6-,7+,8-/m0/s1
InChIKeyGRABQBLMOFYRBT-HSNKUXOKSA-N
XLogP0.86
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate 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 amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 89472520) is amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is C[C@@H]1[C@H](C(=O)ON)[C@@H]2C=C[C@H]1C2.
What is the InChIKey of amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is GRABQBLMOFYRBT-HSNKUXOKSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-6-2-3-7(4-6)8(5)9(11)12-10/h2-3,5-8H,4,10H2,1H3/t5-,6-,7+,8-/m0/s1.
What are the key properties of amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate?
amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 167.21 g/mol, XLogP of 0.86, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for amino (1S,2S,3S,4R)-3-methylbicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 89472520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).