2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one

C14H19NO4 — CID 128590097

IUPAC2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC1(C)CN(Cc2cc(=O)c(O)co2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C14H19NO4/c1-14(2)8-15(11-6-18-5-10(11)14)4-9-3-12(16)13(17)7-19-9/h3,7,10-11,17H,4-6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyQTNGZRQLENSIJX-WDEREUQCSA-N
MW265.31 g/mol
LogP1.20
Rot. Bonds2

About 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one

2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one (PubChem CID 128590097) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one.

Molecular Properties

Compound Name2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one
PubChem CID128590097
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Name2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one
SMILESCC1(C)CN(Cc2cc(=O)c(O)co2)[C@@H]2COC[C@@H]21
InChIInChI=1S/C14H19NO4/c1-14(2)8-15(11-6-18-5-10(11)14)4-9-3-12(16)13(17)7-19-9/h3,7,10-11,17H,4-6,8H2,1-2H3/t10-,11+/m0/s1
InChIKeyQTNGZRQLENSIJX-WDEREUQCSA-N
XLogP1.20
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one?
The IUPAC name of 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one (CID 128590097) is 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one.
What is the SMILES notation for 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one?
The canonical SMILES for 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one is CC1(C)CN(Cc2cc(=O)c(O)co2)[C@@H]2COC[C@@H]21.
What is the InChIKey of 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one?
The InChIKey is QTNGZRQLENSIJX-WDEREUQCSA-N. The full InChI is InChI=1S/C14H19NO4/c1-14(2)8-15(11-6-18-5-10(11)14)4-9-3-12(16)13(17)7-19-9/h3,7,10-11,17H,4-6,8H2,1-2H3/t10-,11+/m0/s1.
What are the key properties of 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one?
2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one has a molecular weight of 265.31 g/mol, XLogP of 1.20, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3aR,6aS)-3,3-dimethyl-3a,4,6,6a-tetrahydro-2H-furo[3,4-b]pyrrol-1-yl]methyl]-5-hydroxypyran-4-one is sourced from PubChem (CID 128590097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).