2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

C19H29N3O — CID 97458952

IUPAC2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)cc1C
InChIInChI=1S/C19H29N3O/c1-14-5-6-16(11-15(14)2)12-21-9-7-18-17(21)8-10-22(18)13-19(23)20(3)4/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyRZKFFVRGCXUGCS-MSOLQXFVSA-N
MW315.46 g/mol
LogP2.04
Rot. Bonds4

About 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide

2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (PubChem CID 97458952) has the molecular formula C19H29N3O and a molecular weight of 315.46 g/mol. Its IUPAC name is 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
PubChem CID97458952
Molecular FormulaC19H29N3O
Molecular Weight315.46 g/mol
Exact Mass315.23
IUPAC Name2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
SMILESCc1ccc(CN2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)cc1C
InChIInChI=1S/C19H29N3O/c1-14-5-6-16(11-15(14)2)12-21-9-7-18-17(21)8-10-22(18)13-19(23)20(3)4/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18+/m1/s1
InChIKeyRZKFFVRGCXUGCS-MSOLQXFVSA-N
XLogP2.04
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 52.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-[(3aS,6aR)-1-(thiophen-3-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;bis(2,2,2-trifluoroacetic acid)
CID 155852536
1-[1-[(3,4-dimethylphenyl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79546159
2-[2-[(3R)-1-[(3,4-dimethylphenyl)methyl]pyrrolidin-3-yl]-4,6-dimethylpyrimidin-5-yl]-N,N-dimethylacetamide
CID 124960473
2-[(3aS,6aR)-1-(1,3-thiazol-2-ylmethyl)-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide;tris(2,2,2-trifluoroacetic acid)
CID 155840586
1-[1-[(3,4-dimethylphenyl)methyl]azepan-2-yl]propan-2-one
CID 79560534
2-[(4aR,7aS)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 133109873
2-[(4aS,7aR)-1-[(4-fluoro-2-methylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-N,N-dimethylacetamide
CID 70739043
2-(bromomethyl)-1-[(3,4-dimethylphenyl)methyl]-3-methylpyrrolidine
CID 102785404
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-2-methoxyethanone
CID 70738228
1-[4-[(3,4-dimethylphenyl)methyl]piperazin-1-yl]ethanone
CID 123780997
2-[(3aR,6aR)-1-[(5-methylthiophen-2-yl)methyl]-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide
CID 98778739
1-[(4aS,7aR)-1-[(3,4-dimethylphenyl)methyl]-6,6-dioxo-2,3,4a,5,7,7a-hexahydrothieno[3,4-b]pyrazin-4-yl]-3-methylbutan-1-one
CID 70752617

Frequently Asked Questions

What is the IUPAC name of 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The IUPAC name of 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide (CID 97458952) is 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The canonical SMILES for 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is Cc1ccc(CN2CC[C@H]3[C@H]2CCN3CC(=O)N(C)C)cc1C.
What is the InChIKey of 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
The InChIKey is RZKFFVRGCXUGCS-MSOLQXFVSA-N. The full InChI is InChI=1S/C19H29N3O/c1-14-5-6-16(11-15(14)2)12-21-9-7-18-17(21)8-10-22(18)13-19(23)20(3)4/h5-6,11,17-18H,7-10,12-13H2,1-4H3/t17-,18+/m1/s1.
What are the key properties of 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide?
2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide has a molecular weight of 315.46 g/mol, XLogP of 2.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3aS,6aR)-1-[(3,4-dimethylphenyl)methyl]-2,3,3a,5,6,6a-hexahydropyrrolo[3,2-b]pyrrol-4-yl]-N,N-dimethylacetamide is sourced from PubChem (CID 97458952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).