2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide

C21H30FN3O3 — CID 155979642

IUPAC2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N(C)C)[C@H]12
InChIInChI=1S/C21H30FN3O3/c1-23(2)19(26)9-15-12-25(11-14-5-7-16(22)8-6-14)17-13-28-18(21(15)17)10-20(27)24(3)4/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+,21-/m1/s1
InChIKeyMRPBSPUQIPAEAM-LAVAIGHBSA-N
MW391.49 g/mol
LogP1.60
Rot. Bonds6

About 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide

2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide (PubChem CID 155979642) has the molecular formula C21H30FN3O3 and a molecular weight of 391.49 g/mol. Its IUPAC name is 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
PubChem CID155979642
Molecular FormulaC21H30FN3O3
Molecular Weight391.49 g/mol
Exact Mass391.23
IUPAC Name2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
SMILESCN(C)C(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N(C)C)[C@H]12
InChIInChI=1S/C21H30FN3O3/c1-23(2)19(26)9-15-12-25(11-14-5-7-16(22)8-6-14)17-13-28-18(21(15)17)10-20(27)24(3)4/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+,21-/m1/s1
InChIKeyMRPBSPUQIPAEAM-LAVAIGHBSA-N
XLogP1.60
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.49
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide with MolForge

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Related Compounds

2-[(3S,3aR,4S,6aS)-1-[(4-fluorophenyl)methyl]-4-(2-oxo-2-pyrrolidin-1-ylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-propan-2-ylacetamide
CID 155979435
2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide
CID 155979636
2-[(3S,3aR,4S,6aS)-4-[2-[cyclopropyl(methyl)amino]-2-oxoethyl]-1-(2-phenylethyl)-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N-cyclopropyl-N-methylacetamide
CID 155979626
2-[(1R,3aR,7aR)-5-[(4-chloro-3-fluorophenyl)methyl]-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 97475452
2-[(1S,3aR,7aR)-5-(pyridin-4-ylmethyl)-3,3a,4,6,7,7a-hexahydro-1H-furo[3,4-c]pyridin-1-yl]-N,N-dimethylacetamide
CID 131685552
2-[(3aR,7S,7aS)-2-benzyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-yl]-N,N-dimethylacetamide
CID 97387658
3-[(4-fluorophenyl)methylamino]-N,N-dimethylpropanamide
CID 60926375
2-[3-[(4-fluorophenyl)methyl]pyrrolidin-1-yl]-N,N-dimethylacetamide
CID 154807730
1-[(2R,5S)-4-[(4-fluorophenyl)methyl]-2,5-dimethylpiperazin-1-yl]prop-2-en-1-one
CID 141088327
3-[(3S)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-N,N-dimethylpropanamide
CID 95524892
(3aR,6S,7aR)-4-[(4-fluorophenyl)methyl]-6-(3-methyl-1,2,4-oxadiazol-5-yl)-3,3a,5,6,7,7a-hexahydro-2H-furo[3,2-b]pyridine;2,2,2-trifluoroacetic acid
CID 127021458
2-[1-[(4-fluorophenyl)methyl]-2-methyl-4-oxo-6,7-dihydro-5H-indol-3-yl]-N,N-dimethylacetamide
CID 42157239

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide (CID 155979642) is 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide is CN(C)C(=O)C[C@@H]1CN(Cc2ccc(F)cc2)[C@@H]2CO[C@@H](CC(=O)N(C)C)[C@H]12.
What is the InChIKey of 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide?
The InChIKey is MRPBSPUQIPAEAM-LAVAIGHBSA-N. The full InChI is InChI=1S/C21H30FN3O3/c1-23(2)19(26)9-15-12-25(11-14-5-7-16(22)8-6-14)17-13-28-18(21(15)17)10-20(27)24(3)4/h5-8,15,17-18,21H,9-13H2,1-4H3/t15-,17-,18+,21-/m1/s1.
What are the key properties of 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide?
2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide has a molecular weight of 391.49 g/mol, XLogP of 1.60, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,3aR,4S,6aS)-4-[2-(dimethylamino)-2-oxoethyl]-1-[(4-fluorophenyl)methyl]-2,3,3a,4,6,6a-hexahydrofuro[3,4-b]pyrrol-3-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 155979642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).