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

C16H20F3N3O3 — CID 155823749

IUPAC(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O.C2HF3O2/c15-14(18)17-9-12-7-16(8-13(12)10-17)6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2,(H2,15,18);(H,6,7)/t12-,13+;
InChIKeyMBBDRPRZKDCPGH-OEEJBDNKSA-N
MW359.35 g/mol
LogP1.76
Rot. Bonds2

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

(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (PubChem CID 155823749) has the molecular formula C16H20F3N3O3 and a molecular weight of 359.35 g/mol. Its IUPAC name is (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
PubChem CID155823749
Molecular FormulaC16H20F3N3O3
Molecular Weight359.35 g/mol
Exact Mass359.15
IUPAC Name(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid
SMILESNC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C14H19N3O.C2HF3O2/c15-14(18)17-9-12-7-16(8-13(12)10-17)6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2,(H2,15,18);(H,6,7)/t12-,13+;
InChIKeyMBBDRPRZKDCPGH-OEEJBDNKSA-N
XLogP1.76
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.35
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-5-[(3-fluorophenyl)methyl]-N,N-dimethyl-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrole-2-carboxamide
CID 97507828
2-[(3aR,6aS)-5-[(3-fluorophenyl)methyl]-4-oxo-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-2-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127021303
(3aR,6aS)-2-(cyclopropylmethyl)-5-[(3-fluorophenyl)methyl]-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;2,2,2-trifluoroacetic acid
CID 127022472
(3aR,6aS)-2-benzyl-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127022823
(3aR,6aS)-2-[(4-fluorophenyl)methyl]-5-(2-pyrrolidin-1-ylethyl)-3,3a,6,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-4-one;bis(2,2,2-trifluoroacetic acid)
CID 127022826
5-(2,4-Difluoro-benzyl)-hexahydro-pyrrolo[3,4-c]pyrrole-2-carboxylic acid tert-butyl ester
CID 23526728
(3aS,6aR)-2-benzyl-N-[(3,4-difluorophenyl)methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 52934031
2-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 75964990
2-Phenylpyrrolidine-1-carboxamide;2,2,2-trifluoroacetic acid
CID 122517030
N-[[3,5-bis(trifluoromethyl)phenyl]methyl]-2-(2-methylhexa-2,4-dienyl)-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide
CID 123454253
2,2,2-Trifluoro-1-[1-[methylamino(phenyl)methyl]-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]ethanone
CID 123768012
2-[(3aR,6aS)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]acetic acid;2,2,2-trifluoroacetic acid
CID 126573982

Frequently Asked Questions

What is the IUPAC name of (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The IUPAC name of (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid (CID 155823749) is (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The canonical SMILES for (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is NC(=O)N1C[C@H]2CN(Cc3ccccc3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
The InChIKey is MBBDRPRZKDCPGH-OEEJBDNKSA-N. The full InChI is InChI=1S/C14H19N3O.C2HF3O2/c15-14(18)17-9-12-7-16(8-13(12)10-17)6-11-4-2-1-3-5-11;3-2(4,5)1(6)7/h1-5,12-13H,6-10H2,(H2,15,18);(H,6,7)/t12-,13+;.
What are the key properties of (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid?
(3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid has a molecular weight of 359.35 g/mol, XLogP of 1.76, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,6aR)-2-benzyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxamide;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155823749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).