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

C13H18N2O3 — CID 133145120

IUPAC[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCO[C@@H]1CN(C(=O)c2ccc[nH]2)[C@H]2COC[C@@H]12
InChIInChI=1S/C13H18N2O3/c1-2-18-12-6-15(11-8-17-7-9(11)12)13(16)10-4-3-5-14-10/h3-5,9,11-12,14H,2,6-8H2,1H3/t9-,11+,12-/m1/s1
InChIKeyMMDNGPAFHISFHS-ADEWGFFLSA-N
MW250.30 g/mol
LogP0.89
Rot. Bonds3

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

[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone (PubChem CID 133145120) has the molecular formula C13H18N2O3 and a molecular weight of 250.30 g/mol. Its IUPAC name is [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
PubChem CID133145120
Molecular FormulaC13H18N2O3
Molecular Weight250.30 g/mol
Exact Mass250.13
IUPAC Name[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone
SMILESCCO[C@@H]1CN(C(=O)c2ccc[nH]2)[C@H]2COC[C@@H]12
InChIInChI=1S/C13H18N2O3/c1-2-18-12-6-15(11-8-17-7-9(11)12)13(16)10-4-3-5-14-10/h3-5,9,11-12,14H,2,6-8H2,1H3/t9-,11+,12-/m1/s1
InChIKeyMMDNGPAFHISFHS-ADEWGFFLSA-N
XLogP0.89
TPSA54.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The IUPAC name of [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone (CID 133145120) is [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone.
What is the SMILES notation for [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The canonical SMILES for [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone is CCO[C@@H]1CN(C(=O)c2ccc[nH]2)[C@H]2COC[C@@H]12.
What is the InChIKey of [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
The InChIKey is MMDNGPAFHISFHS-ADEWGFFLSA-N. The full InChI is InChI=1S/C13H18N2O3/c1-2-18-12-6-15(11-8-17-7-9(11)12)13(16)10-4-3-5-14-10/h3-5,9,11-12,14H,2,6-8H2,1H3/t9-,11+,12-/m1/s1.
What are the key properties of [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone?
[(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone has a molecular weight of 250.30 g/mol, XLogP of 0.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aR)-3-ethoxy-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-1-yl]-(1H-pyrrol-2-yl)methanone is sourced from PubChem (CID 133145120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).