[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid

C11H18BNO4 — CID 59578349

IUPAC[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1B(C)O
InChIInChI=1S/C11H18BNO4/c1-3-17-11(15)10-7-4-5-9(14)8(7)6-13(10)12(2)16/h7-8,10,16H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyDCDZPGORGNOTDM-NRPADANISA-N
MW239.08 g/mol
LogP-0.06
Rot. Bonds3

About [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid

[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid (PubChem CID 59578349) has the molecular formula C11H18BNO4 and a molecular weight of 239.08 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid
PubChem CID59578349
Molecular FormulaC11H18BNO4
Molecular Weight239.08 g/mol
Exact Mass239.13
IUPAC Name[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid
SMILESCCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1B(C)O
InChIInChI=1S/C11H18BNO4/c1-3-17-11(15)10-7-4-5-9(14)8(7)6-13(10)12(2)16/h7-8,10,16H,3-6H2,1-2H3/t7-,8-,10-/m0/s1
InChIKeyDCDZPGORGNOTDM-NRPADANISA-N
XLogP-0.06
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.08
LogP ≤ 5-0.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The IUPAC name of [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid (CID 59578349) is [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid.
What is the SMILES notation for [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The canonical SMILES for [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid is CCOC(=O)[C@@H]1[C@H]2CCC(=O)[C@H]2CN1B(C)O.
What is the InChIKey of [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid?
The InChIKey is DCDZPGORGNOTDM-NRPADANISA-N. The full InChI is InChI=1S/C11H18BNO4/c1-3-17-11(15)10-7-4-5-9(14)8(7)6-13(10)12(2)16/h7-8,10,16H,3-6H2,1-2H3/t7-,8-,10-/m0/s1.
What are the key properties of [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid?
[(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid has a molecular weight of 239.08 g/mol, XLogP of -0.06, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-ethoxycarbonyl-6-oxo-1,3,3a,4,5,6a-hexahydrocyclopenta[c]pyrrol-2-yl]-methylborinic acid is sourced from PubChem (CID 59578349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).