ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

C10H15NO2 — CID 13396162

IUPACethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2C=CC(C2)[C@@H]1N
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6?,7?,8-,9+/m1/s1
InChIKeySMNRHCYSKKEJLS-YNTFGVKOSA-N
MW181.23 g/mol
LogP0.70
Rot. Bonds2

About ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate

ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (PubChem CID 13396162) has the molecular formula C10H15NO2 and a molecular weight of 181.23 g/mol. Its IUPAC name is ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.

Molecular Properties

Compound Nameethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
PubChem CID13396162
Molecular FormulaC10H15NO2
Molecular Weight181.23 g/mol
Exact Mass181.11
IUPAC Nameethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate
SMILESCCOC(=O)[C@@H]1C2C=CC(C2)[C@@H]1N
InChIInChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6?,7?,8-,9+/m1/s1
InChIKeySMNRHCYSKKEJLS-YNTFGVKOSA-N
XLogP0.70
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.23
LogP ≤ 50.70
H-Bond Donors ≤ 51
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 ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The IUPAC name of ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate (CID 13396162) is ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate.
What is the SMILES notation for ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The canonical SMILES for ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is CCOC(=O)[C@@H]1C2C=CC(C2)[C@@H]1N.
What is the InChIKey of ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
The InChIKey is SMNRHCYSKKEJLS-YNTFGVKOSA-N. The full InChI is InChI=1S/C10H15NO2/c1-2-13-10(12)8-6-3-4-7(5-6)9(8)11/h3-4,6-9H,2,5,11H2,1H3/t6?,7?,8-,9+/m1/s1.
What are the key properties of ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate?
ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate has a molecular weight of 181.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2R,3S)-3-aminobicyclo[2.2.1]hept-5-ene-2-carboxylate is sourced from PubChem (CID 13396162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).