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

C14H14N2O4 — CID 11300295

IUPACbenzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
SMILESO=C1NN(C(=O)OCc2ccccc2)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C14H14N2O4/c17-13-15-16(11-7-4-8-12(11)20-13)14(18)19-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,17)/t11-,12+/m1/s1
InChIKeyFJAZSUBRBKMSQQ-NEPJUHHUSA-N
MW274.28 g/mol
LogP1.98
Rot. Bonds2

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

benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate (PubChem CID 11300295) has the molecular formula C14H14N2O4 and a molecular weight of 274.28 g/mol. Its IUPAC name is benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
PubChem CID11300295
Molecular FormulaC14H14N2O4
Molecular Weight274.28 g/mol
Exact Mass274.10
IUPAC Namebenzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate
SMILESO=C1NN(C(=O)OCc2ccccc2)[C@@H]2CC=C[C@@H]2O1
InChIInChI=1S/C14H14N2O4/c17-13-15-16(11-7-4-8-12(11)20-13)14(18)19-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,17)/t11-,12+/m1/s1
InChIKeyFJAZSUBRBKMSQQ-NEPJUHHUSA-N
XLogP1.98
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.28
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

benzyl (3aR,6aR)-2-oxo-3a,4,6,6a-tetrahydro-3H-pyrrolo[3,4-d][1,3]oxazole-5-carboxylate
CID 99906282
benzyl (1S,5R)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 11859502
benzyl 3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 2802741
benzyl (1S,5S)-3-oxo-2,4-diazabicyclo[3.1.0]hexane-2-carboxylate
CID 6928656
benzyl (3R)-3-methyl-1-oxo-3,6-dihydrothiazine-2-carboxylate
CID 101361349
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (3aS)-2-oxo-1,3a,4,6,7,7a-hexahydro-[1,3]oxazolo[5,4-c]pyridine-5-carboxylate
CID 71214902
(1S,2R)-2-phenylmethoxycarbonylcyclopent-3-ene-1-carboxylic acid
CID 122382706
benzyl 2H-azete-1-carboxylate
CID 140983848
benzyl (2R)-2-[(2S)-3,4-dimethyl-5-oxo-2H-furan-2-yl]pyrrolidine-1-carboxylate
CID 101037130
benzyl 6-methyl-3,6-diazabicyclo[3.1.0]hexane-3-carboxylate
CID 178029829
dibenzyl 5,6-dihydroxy-2,3-diazabicyclo[2.2.1]heptane-2,3-dicarboxylate
CID 154704878

Frequently Asked Questions

What is the IUPAC name of benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The IUPAC name of benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate (CID 11300295) is benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate.
What is the SMILES notation for benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The canonical SMILES for benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate is O=C1NN(C(=O)OCc2ccccc2)[C@@H]2CC=C[C@@H]2O1.
What is the InChIKey of benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
The InChIKey is FJAZSUBRBKMSQQ-NEPJUHHUSA-N. The full InChI is InChI=1S/C14H14N2O4/c17-13-15-16(11-7-4-8-12(11)20-13)14(18)19-9-10-5-2-1-3-6-10/h1-6,8,11-12H,7,9H2,(H,15,17)/t11-,12+/m1/s1.
What are the key properties of benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate?
benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate has a molecular weight of 274.28 g/mol, XLogP of 1.98, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (4aS,7aR)-3-oxo-2,4a,7,7a-tetrahydrocyclopenta[e][1,3,4]oxadiazine-1-carboxylate is sourced from PubChem (CID 11300295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).