2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

C20H24F6N2O6 — CID 155853363

IUPAC2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CC(=O)O)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.2C2HF3O2/c1-17-9-7-16(13-5-3-2-4-6-13)8-10-18(11-14(16)17)12-15(19)20;2*3-2(4,5)1(6)7/h2-6,14H,7-12H2,1H3,(H,19,20);2*(H,6,7)
InChIKeyBWBAABRMIGOTFY-UHFFFAOYSA-N
MW502.41 g/mol
LogP2.69
Rot. Bonds3

About 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)

2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (PubChem CID 155853363) has the molecular formula C20H24F6N2O6 and a molecular weight of 502.41 g/mol. Its IUPAC name is 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).

Molecular Properties

Compound Name2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
PubChem CID155853363
Molecular FormulaC20H24F6N2O6
Molecular Weight502.41 g/mol
Exact Mass502.15
IUPAC Name2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)
SMILESCN1CCC2(c3ccccc3)CCN(CC(=O)O)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
InChIInChI=1S/C16H22N2O2.2C2HF3O2/c1-17-9-7-16(13-5-3-2-4-6-13)8-10-18(11-14(16)17)12-15(19)20;2*3-2(4,5)1(6)7/h2-6,14H,7-12H2,1H3,(H,19,20);2*(H,6,7)
InChIKeyBWBAABRMIGOTFY-UHFFFAOYSA-N
XLogP2.69
TPSA118.38 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.41
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) with MolForge

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Related Compounds

1-methyl-3a-phenyl-6-propan-2-yl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;bis(2,2,2-trifluoroacetic acid)
CID 155848227
(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)-pyridin-4-ylmethanone;bis(2,2,2-trifluoroacetic acid)
CID 155833317
6-cyclopropylsulfonyl-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine;2,2,2-trifluoroacetic acid
CID 155844837
2-[(3aS,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanol
CID 98779323
1-[(3aR,7aS)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 124522375
1-[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]ethanone
CID 98779316
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)propan-1-one;2,2,2-trifluoroacetic acid
CID 155844981
(3aR,7aS)-6-(furan-2-ylmethyl)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridine
CID 124813445
[(3aR,7aR)-1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl]-(furan-3-yl)methanone
CID 97381103
2-(2-ethyl-3-oxospiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-1'-yl)acetic acid;2,2,2-trifluoroacetic acid
CID 118744555
7-[2-(dimethylamino)ethyl]-1-(2-methylpropyl)-3a-phenyl-2,3,4,5,8,8a-hexahydropyrrolo[2,3-c]azepin-6-one;2,2,2-trifluoroacetic acid
CID 155861692
1-(1-ethyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)ethanone
CID 131655550

Frequently Asked Questions

What is the IUPAC name of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The IUPAC name of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) (CID 155853363) is 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid).
What is the SMILES notation for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The canonical SMILES for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is CN1CCC2(c3ccccc3)CCN(CC(=O)O)CC12.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
The InChIKey is BWBAABRMIGOTFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O2.2C2HF3O2/c1-17-9-7-16(13-5-3-2-4-6-13)8-10-18(11-14(16)17)12-15(19)20;2*3-2(4,5)1(6)7/h2-6,14H,7-12H2,1H3,(H,19,20);2*(H,6,7).
What are the key properties of 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid)?
2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) has a molecular weight of 502.41 g/mol, XLogP of 2.69, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methyl-3a-phenyl-2,3,4,5,7,7a-hexahydropyrrolo[2,3-c]pyridin-6-yl)acetic acid;bis(2,2,2-trifluoroacetic acid) is sourced from PubChem (CID 155853363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).