1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine

C16H22F2N2O — CID 97420484

IUPAC1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H22F2N2O/c1-19(2)9-16-10-20(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,6-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyPFOPBEMUESZDTQ-CJNGLKHVSA-N
MW296.36 g/mol
LogP1.97
Rot. Bonds4

About 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine

1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine (PubChem CID 97420484) has the molecular formula C16H22F2N2O and a molecular weight of 296.36 g/mol. Its IUPAC name is 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine.

Molecular Properties

Compound Name1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
PubChem CID97420484
Molecular FormulaC16H22F2N2O
Molecular Weight296.36 g/mol
Exact Mass296.17
IUPAC Name1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
SMILESCN(C)C[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2
InChIInChI=1S/C16H22F2N2O/c1-19(2)9-16-10-20(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,6-11H2,1-2H3/t13-,16+/m1/s1
InChIKeyPFOPBEMUESZDTQ-CJNGLKHVSA-N
XLogP1.97
TPSA15.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.36
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3aS,6aS)-5-(furan-2-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 124821199
2-[(3aR,6aS)-5-[(3-methylphenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylacetamide
CID 124807506
(3aR,6aS)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole
CID 124809898
(3aS,6aR)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217857
(3aS,6aS)-3a-[(dimethylamino)methyl]-N,N-dimethyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole-5-carboxamide
CID 125217855
2-[(3aS,6aR)-5-[(3-fluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-1-morpholin-4-ylethanone
CID 97474140
1-[(3aR,6aR)-3a-[(dimethylamino)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-5-yl]-2-(1,3-benzodioxol-5-yl)ethanone;2,2,2-trifluoroacetic acid
CID 127022463
1-[(3aR,6aR)-5-cyclopentyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine
CID 97484526
(3aS,6aS)-3a-(cyclopentylmethoxymethyl)-2-[(3,4-difluorophenyl)methyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole;formic acid
CID 155879520
3-[[(3aR,6aR)-5-(thiophen-3-ylmethyl)-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methyl]-1,1-dimethylurea
CID 97420518
(3aS,6aR)-5-(1,3-benzodioxol-5-ylmethyl)-3a-[(3-methyl-1,2,4-oxadiazol-5-yl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrole;2,2,2-trifluoroacetic acid
CID 155846003
2-[[(3aR,6aR)-5-benzyl-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]methoxy]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127023653

Frequently Asked Questions

What is the IUPAC name of 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The IUPAC name of 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine (CID 97420484) is 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine.
What is the SMILES notation for 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The canonical SMILES for 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine is CN(C)C[C@]12COC[C@H]1CN(Cc1ccc(F)c(F)c1)C2.
What is the InChIKey of 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
The InChIKey is PFOPBEMUESZDTQ-CJNGLKHVSA-N. The full InChI is InChI=1S/C16H22F2N2O/c1-19(2)9-16-10-20(7-13(16)8-21-11-16)6-12-3-4-14(17)15(18)5-12/h3-5,13H,6-11H2,1-2H3/t13-,16+/m1/s1.
What are the key properties of 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine?
1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine has a molecular weight of 296.36 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3aR,6aR)-5-[(3,4-difluorophenyl)methyl]-3,4,6,6a-tetrahydro-1H-furo[3,4-c]pyrrol-3a-yl]-N,N-dimethylmethanamine is sourced from PubChem (CID 97420484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).