ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

C16H19NO2S — CID 67560593

IUPACethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](S2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-3-19-16(18)15-13-9-10-14(20-13)17(15)11(2)12-7-5-4-6-8-12/h4-11,13-15H,3H2,1-2H3/t11-,13-,14+,15+/m1/s1
InChIKeySOOJOJXYCCPFRC-RZFFKMDDSA-N
MW289.40 g/mol
LogP2.99
Rot. Bonds4

About ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate

ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (PubChem CID 67560593) has the molecular formula C16H19NO2S and a molecular weight of 289.40 g/mol. Its IUPAC name is ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.

Molecular Properties

Compound Nameethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
PubChem CID67560593
Molecular FormulaC16H19NO2S
Molecular Weight289.40 g/mol
Exact Mass289.11
IUPAC Nameethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate
SMILESCCOC(=O)[C@@H]1[C@H]2C=C[C@H](S2)N1[C@H](C)c1ccccc1
InChIInChI=1S/C16H19NO2S/c1-3-19-16(18)15-13-9-10-14(20-13)17(15)11(2)12-7-5-4-6-8-12/h4-11,13-15H,3H2,1-2H3/t11-,13-,14+,15+/m1/s1
InChIKeySOOJOJXYCCPFRC-RZFFKMDDSA-N
XLogP2.99
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.40
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The IUPAC name of ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate (CID 67560593) is ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate.
What is the SMILES notation for ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The canonical SMILES for ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is CCOC(=O)[C@@H]1[C@H]2C=C[C@H](S2)N1[C@H](C)c1ccccc1.
What is the InChIKey of ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
The InChIKey is SOOJOJXYCCPFRC-RZFFKMDDSA-N. The full InChI is InChI=1S/C16H19NO2S/c1-3-19-16(18)15-13-9-10-14(20-13)17(15)11(2)12-7-5-4-6-8-12/h4-11,13-15H,3H2,1-2H3/t11-,13-,14+,15+/m1/s1.
What are the key properties of ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate?
ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate has a molecular weight of 289.40 g/mol, XLogP of 2.99, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (1S,3R,4R)-2-[(1R)-1-phenylethyl]-7-thia-2-azabicyclo[2.2.1]hept-5-ene-3-carboxylate is sourced from PubChem (CID 67560593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).