ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate

C11H14BNO4 — CID 66679909

IUPACethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate
SMILESCCOC(=O)C1B(OC#N)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C11H14BNO4/c1-2-16-11(15)10-7-3-4-9(14)8(7)5-12(10)17-6-13/h7-8,10H,2-5H2,1H3/t7-,8-,10?/m0/s1
InChIKeyKHEPMWGMBIFQPU-JIBHNJPVSA-N
MW235.05 g/mol
LogP1.02
Rot. Bonds3

About ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate

ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate (PubChem CID 66679909) has the molecular formula C11H14BNO4 and a molecular weight of 235.05 g/mol. Its IUPAC name is ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate.

Molecular Properties

Compound Nameethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate
PubChem CID66679909
Molecular FormulaC11H14BNO4
Molecular Weight235.05 g/mol
Exact Mass235.10
IUPAC Nameethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate
SMILESCCOC(=O)C1B(OC#N)C[C@@H]2C(=O)CC[C@H]12
InChIInChI=1S/C11H14BNO4/c1-2-16-11(15)10-7-3-4-9(14)8(7)5-12(10)17-6-13/h7-8,10H,2-5H2,1H3/t7-,8-,10?/m0/s1
InChIKeyKHEPMWGMBIFQPU-JIBHNJPVSA-N
XLogP1.02
TPSA76.39 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.05
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate?
The IUPAC name of ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate (CID 66679909) is ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate.
What is the SMILES notation for ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate?
The canonical SMILES for ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate is CCOC(=O)C1B(OC#N)C[C@@H]2C(=O)CC[C@H]12.
What is the InChIKey of ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate?
The InChIKey is KHEPMWGMBIFQPU-JIBHNJPVSA-N. The full InChI is InChI=1S/C11H14BNO4/c1-2-16-11(15)10-7-3-4-9(14)8(7)5-12(10)17-6-13/h7-8,10H,2-5H2,1H3/t7-,8-,10?/m0/s1.
What are the key properties of ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate?
ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate has a molecular weight of 235.05 g/mol, XLogP of 1.02, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3aR,6aS)-2-cyanato-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]borole-3-carboxylate is sourced from PubChem (CID 66679909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).