[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone

C12H16N2O3 — CID 97459493

IUPAC[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12
InChIInChI=1S/C12H16N2O3/c1-16-11-5-14(10-7-17-6-8(10)11)12(15)9-3-2-4-13-9/h2-4,8,10-11,13H,5-7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyWNTGQVOPULYGJH-GDPRMGEGSA-N
MW236.27 g/mol
LogP0.50
Rot. Bonds2

About [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone

[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 97459493) has the molecular formula C12H16N2O3 and a molecular weight of 236.27 g/mol. Its IUPAC name is [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID97459493
Molecular FormulaC12H16N2O3
Molecular Weight236.27 g/mol
Exact Mass236.12
IUPAC Name[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12
InChIInChI=1S/C12H16N2O3/c1-16-11-5-14(10-7-17-6-8(10)11)12(15)9-3-2-4-13-9/h2-4,8,10-11,13H,5-7H2,1H3/t8-,10+,11-/m0/s1
InChIKeyWNTGQVOPULYGJH-GDPRMGEGSA-N
XLogP0.50
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.27
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone (CID 97459493) is [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone is CO[C@H]1CN(C(=O)c2ccc[nH]2)[C@@H]2COC[C@H]12.
What is the InChIKey of [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is WNTGQVOPULYGJH-GDPRMGEGSA-N. The full InChI is InChI=1S/C12H16N2O3/c1-16-11-5-14(10-7-17-6-8(10)11)12(15)9-3-2-4-13-9/h2-4,8,10-11,13H,5-7H2,1H3/t8-,10+,11-/m0/s1.
What are the key properties of [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
[(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 236.27 g/mol, XLogP of 0.50, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aR,6aS)-3-methoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 97459493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).