(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

C16H21F2NO2 — CID 97420897

IUPAC(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H21F2NO2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,2,6-11H2,1H3/t13-,16-/m1/s1
InChIKeyMXTGTQRIINLVPX-CZUORRHYSA-N
MW297.34 g/mol
LogP2.45
Rot. Bonds5

About (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole

(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (PubChem CID 97420897) has the molecular formula C16H21F2NO2 and a molecular weight of 297.34 g/mol. Its IUPAC name is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.

Molecular Properties

Compound Name(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
PubChem CID97420897
Molecular FormulaC16H21F2NO2
Molecular Weight297.34 g/mol
Exact Mass297.15
IUPAC Name(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
SMILESCCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H21F2NO2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,2,6-11H2,1H3/t13-,16-/m1/s1
InChIKeyMXTGTQRIINLVPX-CZUORRHYSA-N
XLogP2.45
TPSA21.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.34
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The IUPAC name of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole (CID 97420897) is (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole.
What is the SMILES notation for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The canonical SMILES for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is CCOC[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
The InChIKey is MXTGTQRIINLVPX-CZUORRHYSA-N. The full InChI is InChI=1S/C16H21F2NO2/c1-2-20-10-16-9-19(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,2,6-11H2,1H3/t13-,16-/m1/s1.
What are the key properties of (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole?
(3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole has a molecular weight of 297.34 g/mol, XLogP of 2.45, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-5-[(3,4-difluorophenyl)methyl]-3a-(ethoxymethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole is sourced from PubChem (CID 97420897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).