[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone

C16H19F2NO3 — CID 124795595

IUPAC[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone
SMILESCOCC[C@@H]1CO[C@@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@H]12
InChIInChI=1S/C16H19F2NO3/c1-21-3-2-10-9-22-15-8-19(7-14(10)15)16(20)11-4-12(17)6-13(18)5-11/h4-6,10,14-15H,2-3,7-9H2,1H3/t10-,14-,15-/m1/s1
InChIKeyQDZAJBBIGZRCRM-VCTAVGKDSA-N
MW311.33 g/mol
LogP2.09
Rot. Bonds4

About [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone

[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone (PubChem CID 124795595) has the molecular formula C16H19F2NO3 and a molecular weight of 311.33 g/mol. Its IUPAC name is [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone.

Molecular Properties

Compound Name[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone
PubChem CID124795595
Molecular FormulaC16H19F2NO3
Molecular Weight311.33 g/mol
Exact Mass311.13
IUPAC Name[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone
SMILESCOCC[C@@H]1CO[C@@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@H]12
InChIInChI=1S/C16H19F2NO3/c1-21-3-2-10-9-22-15-8-19(7-14(10)15)16(20)11-4-12(17)6-13(18)5-11/h4-6,10,14-15H,2-3,7-9H2,1H3/t10-,14-,15-/m1/s1
InChIKeyQDZAJBBIGZRCRM-VCTAVGKDSA-N
XLogP2.09
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.33
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone?
The IUPAC name of [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone (CID 124795595) is [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone.
What is the SMILES notation for [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone?
The canonical SMILES for [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone is COCC[C@@H]1CO[C@@H]2CN(C(=O)c3cc(F)cc(F)c3)C[C@H]12.
What is the InChIKey of [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone?
The InChIKey is QDZAJBBIGZRCRM-VCTAVGKDSA-N. The full InChI is InChI=1S/C16H19F2NO3/c1-21-3-2-10-9-22-15-8-19(7-14(10)15)16(20)11-4-12(17)6-13(18)5-11/h4-6,10,14-15H,2-3,7-9H2,1H3/t10-,14-,15-/m1/s1.
What are the key properties of [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone?
[(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone has a molecular weight of 311.33 g/mol, XLogP of 2.09, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,3aS,6aS)-3-(2-methoxyethyl)-2,3,3a,4,6,6a-hexahydrofuro[2,3-c]pyrrol-5-yl]-(3,5-difluorophenyl)methanone is sourced from PubChem (CID 124795595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).