[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone

C21H24N2O3 — CID 131680699

IUPAC[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1cc(OC[C@H]2CO[C@@H]3CN(C(=O)c4ccccc4)C[C@H]23)cc(C)n1
InChIInChI=1S/C21H24N2O3/c1-14-8-18(9-15(2)22-14)25-12-17-13-26-20-11-23(10-19(17)20)21(24)16-6-4-3-5-7-16/h3-9,17,19-20H,10-13H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyFRPPTLSFEPMKHP-DFQSSKMNSA-N
MW352.43 g/mol
LogP2.86
Rot. Bonds4

About [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone

[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone (PubChem CID 131680699) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone.

Molecular Properties

Compound Name[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone
PubChem CID131680699
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone
SMILESCc1cc(OC[C@H]2CO[C@@H]3CN(C(=O)c4ccccc4)C[C@H]23)cc(C)n1
InChIInChI=1S/C21H24N2O3/c1-14-8-18(9-15(2)22-14)25-12-17-13-26-20-11-23(10-19(17)20)21(24)16-6-4-3-5-7-16/h3-9,17,19-20H,10-13H2,1-2H3/t17-,19+,20+/m0/s1
InChIKeyFRPPTLSFEPMKHP-DFQSSKMNSA-N
XLogP2.86
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone?
The IUPAC name of [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone (CID 131680699) is [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone.
What is the SMILES notation for [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone?
The canonical SMILES for [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone is Cc1cc(OC[C@H]2CO[C@@H]3CN(C(=O)c4ccccc4)C[C@H]23)cc(C)n1.
What is the InChIKey of [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone?
The InChIKey is FRPPTLSFEPMKHP-DFQSSKMNSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-14-8-18(9-15(2)22-14)25-12-17-13-26-20-11-23(10-19(17)20)21(24)16-6-4-3-5-7-16/h3-9,17,19-20H,10-13H2,1-2H3/t17-,19+,20+/m0/s1.
What are the key properties of [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone?
[(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone has a molecular weight of 352.43 g/mol, XLogP of 2.86, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,3aS,6aS)-3-[(2,6-dimethyl-4-pyridinyl)oxymethyl]-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-phenylmethanone is sourced from PubChem (CID 131680699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).