[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

C21H18F3NO6 — CID 54020066

IUPAC[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=O)N2CC[C@@H](OC(=O)C(F)(F)F)C2=O)cc1OCc1ccccc1
InChIInChI=1S/C21H18F3NO6/c1-29-15-8-7-14(11-17(15)30-12-13-5-3-2-4-6-13)18(26)25-10-9-16(19(25)27)31-20(28)21(22,23)24/h2-8,11,16H,9-10,12H2,1H3/t16-/m1/s1
InChIKeyKYHOUGHQWGEFFF-MRXNPFEDSA-N
MW437.37 g/mol
LogP3.12
Rot. Bonds6

About [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate

[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (PubChem CID 54020066) has the molecular formula C21H18F3NO6 and a molecular weight of 437.37 g/mol. Its IUPAC name is [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
PubChem CID54020066
Molecular FormulaC21H18F3NO6
Molecular Weight437.37 g/mol
Exact Mass437.11
IUPAC Name[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(C(=O)N2CC[C@@H](OC(=O)C(F)(F)F)C2=O)cc1OCc1ccccc1
InChIInChI=1S/C21H18F3NO6/c1-29-15-8-7-14(11-17(15)30-12-13-5-3-2-4-6-13)18(26)25-10-9-16(19(25)27)31-20(28)21(22,23)24/h2-8,11,16H,9-10,12H2,1H3/t16-/m1/s1
InChIKeyKYHOUGHQWGEFFF-MRXNPFEDSA-N
XLogP3.12
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.37
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

2-[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl]acetic acid
CID 56628405
2,2,2-trifluoro-1-(4-methoxy-3-phenylmethoxyphenyl)ethanone
CID 83951245
[4-(3-methoxy-4-phenylmethoxybenzoyl)piperazin-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 46413267
imidazolidin-1-yl-(4-methoxy-3-phenylmethoxyphenyl)methanone
CID 145479370
4-methoxy-3-phenylmethoxybenzamide
CID 22467475
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 25486073
[2-(3-methoxy-4-phenylmethoxybenzoyl)oxycyclohexyl] 3-methoxy-4-phenylmethoxybenzoate
CID 76808693
[(3S)-2-oxooxolan-3-yl] 3-methoxy-4-phenylmethoxybenzoate
CID 2411721
propan-2-yl 4-methoxy-3-phenylmethoxybenzoate
CID 82186215
[(4aS,8aS)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(3-methoxy-4-phenylmethoxyphenyl)methanone
CID 9295714
1-(4-methoxy-3-phenylmethoxyphenyl)-2-(3,4,5-trimethoxyphenyl)ethane-1,2-dione
CID 141465485
4-methoxy-N-methyl-3-phenylmethoxybenzamide
CID 138553454

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate (CID 54020066) is [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is COc1ccc(C(=O)N2CC[C@@H](OC(=O)C(F)(F)F)C2=O)cc1OCc1ccccc1.
What is the InChIKey of [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
The InChIKey is KYHOUGHQWGEFFF-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H18F3NO6/c1-29-15-8-7-14(11-17(15)30-12-13-5-3-2-4-6-13)18(26)25-10-9-16(19(25)27)31-20(28)21(22,23)24/h2-8,11,16H,9-10,12H2,1H3/t16-/m1/s1.
What are the key properties of [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate?
[(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate has a molecular weight of 437.37 g/mol, XLogP of 3.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-(4-methoxy-3-phenylmethoxybenzoyl)-2-oxopyrrolidin-3-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 54020066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).