[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

C19H25F3N2O5 — CID 155838584

IUPAC[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H]2CN(C(=O)c3cccc(O)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-22-8-7-18-6-5-14-11-19(12-15(14)10-18)17(21)13-3-2-4-16(20)9-13;3-2(4,5)1(6)7/h2-4,9,14-15,20H,5-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyZXPBYTGZRSEBSR-LDXVYITESA-N
MW418.41 g/mol
LogP2.07
Rot. Bonds4

About [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid

[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (PubChem CID 155838584) has the molecular formula C19H25F3N2O5 and a molecular weight of 418.41 g/mol. Its IUPAC name is [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
PubChem CID155838584
Molecular FormulaC19H25F3N2O5
Molecular Weight418.41 g/mol
Exact Mass418.17
IUPAC Name[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid
SMILESCOCCN1CC[C@H]2CN(C(=O)c3cccc(O)c3)C[C@H]2C1.O=C(O)C(F)(F)F
InChIInChI=1S/C17H24N2O3.C2HF3O2/c1-22-8-7-18-6-5-14-11-19(12-15(14)10-18)17(21)13-3-2-4-16(20)9-13;3-2(4,5)1(6)7/h2-4,9,14-15,20H,5-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1
InChIKeyZXPBYTGZRSEBSR-LDXVYITESA-N
XLogP2.07
TPSA90.31 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.41
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(3aR,7aR)-5-(2-pyrrolidin-1-ylethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(4-methylphenyl)methanone;bis(2,2,2-trifluoroacetic acid)
CID 155855726
(3-fluorophenyl)-[2-(2-methoxyethyl)-4-(methoxymethyl)-2,8-diazaspiro[4.5]decan-8-yl]methanone;2,2,2-trifluoroacetic acid
CID 155860608
3-azabicyclo[3.1.0]hexan-3-yl-(3-hydroxyphenyl)methanone
CID 84582108
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(3-hydroxyphenyl)methanone
CID 79403646
2-amino-1-[4-(3-hydroxybenzoyl)piperazin-1-yl]-3-methoxypropan-1-one
CID 120988456
N-[1-(3-hydroxybenzoyl)piperidin-4-yl]-2-(2-methoxyethoxy)acetamide
CID 108557789
[(3aR,6aR)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-methoxyphenyl)methanone
CID 95043086
[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrol-5-yl]-(3-ethoxyphenyl)methanone
CID 136582462
9-(3-hydroxybenzoyl)-2-(3-methoxypropyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72905387
3-[(3aS,6aS)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 77090776
3-[(3aR,6aR)-1-methyl-2,3,3a,4,6,6a-hexahydropyrrolo[2,3-c]pyrrole-5-carbonyl]-N-(3-methoxypropyl)benzenesulfonamide
CID 133114488
[(3R,3aS,6aS)-3-(4-methoxyphenyl)-2-methyl-1,3,3a,4,6,6a-hexahydropyrrolo[3,4-c]pyrrol-5-yl]-(3-hydroxyphenyl)methanone;hydrochloride
CID 171713398

Frequently Asked Questions

What is the IUPAC name of [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid (CID 155838584) is [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is COCCN1CC[C@H]2CN(C(=O)c3cccc(O)c3)C[C@H]2C1.O=C(O)C(F)(F)F.
What is the InChIKey of [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
The InChIKey is ZXPBYTGZRSEBSR-LDXVYITESA-N. The full InChI is InChI=1S/C17H24N2O3.C2HF3O2/c1-22-8-7-18-6-5-14-11-19(12-15(14)10-18)17(21)13-3-2-4-16(20)9-13;3-2(4,5)1(6)7/h2-4,9,14-15,20H,5-8,10-12H2,1H3;(H,6,7)/t14-,15+;/m0./s1.
What are the key properties of [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid?
[(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid has a molecular weight of 418.41 g/mol, XLogP of 2.07, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,7aR)-5-(2-methoxyethyl)-3,3a,4,6,7,7a-hexahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-(3-hydroxyphenyl)methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 155838584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).