oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

C12H15NO4S — CID 150039459

IUPACoxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C12H15NO4S/c14-10-5-11-13(10)9(7-18-11)12(15)17-6-8-3-1-2-4-16-8/h7-8,11H,1-6H2/t8?,11-/m1/s1
InChIKeyDIZAUQSKFXHEDN-QHDYGNBISA-N
MW269.32 g/mol
LogP1.25
Rot. Bonds3

About oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate

oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (PubChem CID 150039459) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.

Molecular Properties

Compound Nameoxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
PubChem CID150039459
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Nameoxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
SMILESO=C(OCC1CCCCO1)C1=CS[C@@H]2CC(=O)N12
InChIInChI=1S/C12H15NO4S/c14-10-5-11-13(10)9(7-18-11)12(15)17-6-8-3-1-2-4-16-8/h7-8,11H,1-6H2/t8?,11-/m1/s1
InChIKeyDIZAUQSKFXHEDN-QHDYGNBISA-N
XLogP1.25
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate with MolForge

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Related Compounds

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oxan-2-ylmethyl 3-amino-4-fluorobenzoate
CID 61279862
oxan-2-ylmethyl 3-phenylbenzoate
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CID 99814679
[(2R)-oxan-2-yl]methyl 1-(4-fluorophenyl)-6-oxopyridine-3-carboxylate
CID 99814680
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CID 102559255

Frequently Asked Questions

What is the IUPAC name of oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The IUPAC name of oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate (CID 150039459) is oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate.
What is the SMILES notation for oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The canonical SMILES for oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is O=C(OCC1CCCCO1)C1=CS[C@@H]2CC(=O)N12.
What is the InChIKey of oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
The InChIKey is DIZAUQSKFXHEDN-QHDYGNBISA-N. The full InChI is InChI=1S/C12H15NO4S/c14-10-5-11-13(10)9(7-18-11)12(15)17-6-8-3-1-2-4-16-8/h7-8,11H,1-6H2/t8?,11-/m1/s1.
What are the key properties of oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate?
oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate has a molecular weight of 269.32 g/mol, XLogP of 1.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for oxan-2-ylmethyl (5R)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate is sourced from PubChem (CID 150039459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).