1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

C21H29F3N2O5 — CID 127023537

IUPAC1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyOISYPGSKQASDAT-URBRKQAFSA-N
MW446.47 g/mol
LogP2.20
Rot. Bonds6

About 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid

1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (PubChem CID 127023537) has the molecular formula C21H29F3N2O5 and a molecular weight of 446.47 g/mol. Its IUPAC name is 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
PubChem CID127023537
Molecular FormulaC21H29F3N2O5
Molecular Weight446.47 g/mol
Exact Mass446.20
IUPAC Name1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
SMILESCOCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F
InChIInChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1
InChIKeyOISYPGSKQASDAT-URBRKQAFSA-N
XLogP2.20
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.47
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-2-methoxyethanone
CID 97470878
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one
CID 97470879
1-[(2S,3R)-2-benzyl-3-(4-methylpiperazin-1-yl)pyrrolidin-1-yl]-3-methoxypropan-1-one
CID 97470883
8-(2-Hydroxyethyl)-1-methyl-4-phenyl-1,8-diazaspiro[4.5]decan-2-one;2,2,2-trifluoroacetic acid
CID 118742348
1-[1-[(2-Fluorophenyl)methyl]-1,9-diazaspiro[4.5]decan-9-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid
CID 118743766
(4aR,7aR)-6-(2-hydroxyethyl)-4-[(3-methylphenyl)methyl]-4a,5,7,7a-tetrahydropyrrolo[3,4-b][1,4]oxazin-3-one;2,2,2-trifluoroacetic acid
CID 127022430
2-[(4aR,7aS)-6-[(3-methylphenyl)methyl]-2,3,4a,5,7,7a-hexahydropyrrolo[3,4-b][1,4]oxazin-4-yl]-N,N-dimethylacetamide;2,2,2-trifluoroacetic acid
CID 127022613
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127023503
1-[(4S,4aS,7aS)-4-methoxy-6-(2-methoxyethyl)-3,4,4a,5,7,7a-hexahydro-2H-pyrrolo[3,4-b]pyridin-1-yl]-2-phenylethanone;2,2,2-trifluoroacetic acid
CID 127023541
1-[(3R,3aS,7aR)-3-(dimethylamino)-3,3a,5,6,7,7a-hexahydro-2H-pyrano[3,2-b]pyrrol-1-yl]-3-phenylpropan-1-one;2,2,2-trifluoroacetic acid
CID 127023694
(5R)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 66973433
(5S)-5-(3,5-difluorophenyl)-4-(2-ethoxy-2-oxoethyl)-2,2-dimethyl-3-oxopiperazine-1-carboxylic acid
CID 68704001

Frequently Asked Questions

What is the IUPAC name of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid (CID 127023537) is 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is COCCC(=O)N1CC[C@@H](N2CCOCC2)[C@@H]1Cc1ccccc1.O=C(O)C(F)(F)F.
What is the InChIKey of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
The InChIKey is OISYPGSKQASDAT-URBRKQAFSA-N. The full InChI is InChI=1S/C19H28N2O3.C2HF3O2/c1-23-12-8-19(22)21-9-7-17(20-10-13-24-14-11-20)18(21)15-16-5-3-2-4-6-16;3-2(4,5)1(6)7/h2-6,17-18H,7-15H2,1H3;(H,6,7)/t17-,18+;/m1./s1.
What are the key properties of 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid?
1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid has a molecular weight of 446.47 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S,3R)-2-benzyl-3-morpholin-4-ylpyrrolidin-1-yl]-3-methoxypropan-1-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 127023537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).