1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one

C18H24ClNO3 — CID 97420910

IUPAC1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1Cl)C2
InChIInChI=1S/C18H24ClNO3/c1-2-22-12-18-11-20(9-15(18)10-23-13-18)17(21)8-7-14-5-3-4-6-16(14)19/h3-6,15H,2,7-13H2,1H3/t15-,18-/m1/s1
InChIKeyWXTPCIUESQITGN-CRAIPNDOSA-N
MW337.85 g/mol
LogP2.78
Rot. Bonds6

About 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one

1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one (PubChem CID 97420910) has the molecular formula C18H24ClNO3 and a molecular weight of 337.85 g/mol. Its IUPAC name is 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one
PubChem CID97420910
Molecular FormulaC18H24ClNO3
Molecular Weight337.85 g/mol
Exact Mass337.14
IUPAC Name1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one
SMILESCCOC[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1Cl)C2
InChIInChI=1S/C18H24ClNO3/c1-2-22-12-18-11-20(9-15(18)10-23-13-18)17(21)8-7-14-5-3-4-6-16(14)19/h3-6,15H,2,7-13H2,1H3/t15-,18-/m1/s1
InChIKeyWXTPCIUESQITGN-CRAIPNDOSA-N
XLogP2.78
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.85
LogP ≤ 52.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one?
The IUPAC name of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one (CID 97420910) is 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one.
What is the SMILES notation for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one?
The canonical SMILES for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one is CCOC[C@]12COC[C@H]1CN(C(=O)CCc1ccccc1Cl)C2.
What is the InChIKey of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one?
The InChIKey is WXTPCIUESQITGN-CRAIPNDOSA-N. The full InChI is InChI=1S/C18H24ClNO3/c1-2-22-12-18-11-20(9-15(18)10-23-13-18)17(21)8-7-14-5-3-4-6-16(14)19/h3-6,15H,2,7-13H2,1H3/t15-,18-/m1/s1.
What are the key properties of 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one?
1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one has a molecular weight of 337.85 g/mol, XLogP of 2.78, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aS,6aR)-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-3-(2-chlorophenyl)propan-1-one is sourced from PubChem (CID 97420910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).