benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate

C14H14N2O5 — CID 11150448

IUPACbenzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
SMILESO=C1NN(C(=O)OCc2ccccc2)[C@H]2[C@H](C=C[C@@H]2O)O1
InChIInChI=1S/C14H14N2O5/c17-10-6-7-11-12(10)16(15-13(18)21-11)14(19)20-8-9-4-2-1-3-5-9/h1-7,10-12,17H,8H2,(H,15,18)/t10-,11-,12+/m0/s1
InChIKeyXEOJBPXNASOMFN-SDDRHHMPSA-N
MW290.28 g/mol
LogP0.95
Rot. Bonds2

About benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate

benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate (PubChem CID 11150448) has the molecular formula C14H14N2O5 and a molecular weight of 290.28 g/mol. Its IUPAC name is benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
PubChem CID11150448
Molecular FormulaC14H14N2O5
Molecular Weight290.28 g/mol
Exact Mass290.09
IUPAC Namebenzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
SMILESO=C1NN(C(=O)OCc2ccccc2)[C@H]2[C@H](C=C[C@@H]2O)O1
InChIInChI=1S/C14H14N2O5/c17-10-6-7-11-12(10)16(15-13(18)21-11)14(19)20-8-9-4-2-1-3-5-9/h1-7,10-12,17H,8H2,(H,15,18)/t10-,11-,12+/m0/s1
InChIKeyXEOJBPXNASOMFN-SDDRHHMPSA-N
XLogP0.95
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The IUPAC name of benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate (CID 11150448) is benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate.
What is the SMILES notation for benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The canonical SMILES for benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate is O=C1NN(C(=O)OCc2ccccc2)[C@H]2[C@H](C=C[C@@H]2O)O1.
What is the InChIKey of benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The InChIKey is XEOJBPXNASOMFN-SDDRHHMPSA-N. The full InChI is InChI=1S/C14H14N2O5/c17-10-6-7-11-12(10)16(15-13(18)21-11)14(19)20-8-9-4-2-1-3-5-9/h1-7,10-12,17H,8H2,(H,15,18)/t10-,11-,12+/m0/s1.
What are the key properties of benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate has a molecular weight of 290.28 g/mol, XLogP of 0.95, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7S,7aR)-7-hydroxy-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 11150448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).