[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

C15H25NO4 — CID 68955151

IUPAC[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC[C@@H](CC(C)(C)C)OC(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C15H25NO4/c1-5-10(8-15(2,3)4)20-14(18)16-7-6-12-13(16)11(17)9-19-12/h10,12-13H,5-9H2,1-4H3/t10-,12?,13?/m0/s1
InChIKeyXKDZIZQOJDAKEN-PKSQDBQZSA-N
MW283.37 g/mol
LogP2.38
Rot. Bonds3

About [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate

[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (PubChem CID 68955151) has the molecular formula C15H25NO4 and a molecular weight of 283.37 g/mol. Its IUPAC name is [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.

Molecular Properties

Compound Name[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
PubChem CID68955151
Molecular FormulaC15H25NO4
Molecular Weight283.37 g/mol
Exact Mass283.18
IUPAC Name[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate
SMILESCC[C@@H](CC(C)(C)C)OC(=O)N1CCC2OCC(=O)C21
InChIInChI=1S/C15H25NO4/c1-5-10(8-15(2,3)4)20-14(18)16-7-6-12-13(16)11(17)9-19-12/h10,12-13H,5-9H2,1-4H3/t10-,12?,13?/m0/s1
InChIKeyXKDZIZQOJDAKEN-PKSQDBQZSA-N
XLogP2.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.37
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The IUPAC name of [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate (CID 68955151) is [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate.
What is the SMILES notation for [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The canonical SMILES for [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is CC[C@@H](CC(C)(C)C)OC(=O)N1CCC2OCC(=O)C21.
What is the InChIKey of [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
The InChIKey is XKDZIZQOJDAKEN-PKSQDBQZSA-N. The full InChI is InChI=1S/C15H25NO4/c1-5-10(8-15(2,3)4)20-14(18)16-7-6-12-13(16)11(17)9-19-12/h10,12-13H,5-9H2,1-4H3/t10-,12?,13?/m0/s1.
What are the key properties of [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate?
[(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate has a molecular weight of 283.37 g/mol, XLogP of 2.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-5,5-dimethylhexan-3-yl] 3-oxo-3a,5,6,6a-tetrahydrofuro[3,2-b]pyrrole-4-carboxylate is sourced from PubChem (CID 68955151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).