(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

C19H24F3N3O4 — CID 155840819

IUPAC(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-12(21)20-15(17(22)18-2)8-14-10-19(11-16(14)20)9-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-11H2,1-2H3,(H,18,22);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyDNBVYPQUSKOYNU-IFKKJYDISA-N
MW415.41 g/mol
LogP1.49
Rot. Bonds3

About (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid

(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155840819) has the molecular formula C19H24F3N3O4 and a molecular weight of 415.41 g/mol. Its IUPAC name is (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155840819
Molecular FormulaC19H24F3N3O4
Molecular Weight415.41 g/mol
Exact Mass415.17
IUPAC Name(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
SMILESCNC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1C(C)=O.O=C(O)C(F)(F)F
InChIInChI=1S/C17H23N3O2.C2HF3O2/c1-12(21)20-15(17(22)18-2)8-14-10-19(11-16(14)20)9-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-11H2,1-2H3,(H,18,22);(H,6,7)/t14-,15-,16+;/m1./s1
InChIKeyDNBVYPQUSKOYNU-IFKKJYDISA-N
XLogP1.49
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.41
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2R,3aR,6aR)-1-acetyl-5-(1,3-benzodioxol-5-ylmethyl)-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458086
(2S,3aS,6aS)-1-acetyl-N-methyl-5-[(1-methylpyrazol-4-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97413232
(2R,3aR,6aR)-N,1-dimethyl-5-[(5-methylthiophen-2-yl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;bis(2,2,2-trifluoroacetic acid)
CID 155863505
(2R,3aR,6aR)-1-acetyl-N-(cyclopropylmethyl)-5-(pyridin-4-ylmethyl)-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 97458131
(2R,3aS,7aR)-6-benzyl-N-methyl-3,3a,4,5,7,7a-hexahydro-2H-furo[2,3-c]pyridine-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155833586
(2R,3aR,6aR)-N-methyl-5-[(5-methylfuran-2-yl)methyl]-1-methylsulfonyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid
CID 155861363
(2S,3aS,6aS)-5-[(3-cyanophenyl)methyl]-N,1-dimethyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide
CID 124809689
1-(3-benzyl-3-azabicyclo[3.1.1]heptan-6-yl)-3-methylurea
CID 130943422
(1S,5R,6S)-3-benzyl-N-methyl-8-oxa-3-azabicyclo[3.2.1]octane-6-carboxamide
CID 155553389
(1R,5R,7S)-3-benzyl-N-methyl-6,8-dioxa-3-azabicyclo[3.2.1]octane-7-carboxamide
CID 10332919
tert-butyl (3S,4aR,7aR)-6-benzyl-3-hydroxy-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridine-1-carboxylate
CID 155904318
(3aS,7S,7aR)-2-benzyl-N,N-dimethyl-3,3a,4,6,7,7a-hexahydro-1H-pyrano[3,4-c]pyrrol-7-amine;bis(2,2,2-trifluoroacetic acid)
CID 155848954

Frequently Asked Questions

What is the IUPAC name of (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid (CID 155840819) is (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is CNC(=O)[C@H]1C[C@@H]2CN(Cc3ccccc3)C[C@@H]2N1C(C)=O.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is DNBVYPQUSKOYNU-IFKKJYDISA-N. The full InChI is InChI=1S/C17H23N3O2.C2HF3O2/c1-12(21)20-15(17(22)18-2)8-14-10-19(11-16(14)20)9-13-6-4-3-5-7-13;3-2(4,5)1(6)7/h3-7,14-16H,8-11H2,1-2H3,(H,18,22);(H,6,7)/t14-,15-,16+;/m1./s1.
What are the key properties of (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid?
(2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 415.41 g/mol, XLogP of 1.49, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3aR,6aR)-1-acetyl-5-benzyl-N-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-2-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155840819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).