1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate

C21H20F3NO4 — CID 162405563

IUPAC1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20F3NO4/c1-28-19(26)18-17(15-7-9-16(10-8-15)21(22,23)24)11-12-25(18)20(27)29-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyOKBVFCITGYMOCT-ZWKOTPCHSA-N
MW407.39 g/mol
LogP4.37
Rot. Bonds4

About 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate

1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate (PubChem CID 162405563) has the molecular formula C21H20F3NO4 and a molecular weight of 407.39 g/mol. Its IUPAC name is 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
PubChem CID162405563
Molecular FormulaC21H20F3NO4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Name1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate
SMILESCOC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)CCN1C(=O)OCc1ccccc1
InChIInChI=1S/C21H20F3NO4/c1-28-19(26)18-17(15-7-9-16(10-8-15)21(22,23)24)11-12-25(18)20(27)29-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1
InChIKeyOKBVFCITGYMOCT-ZWKOTPCHSA-N
XLogP4.37
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(Phenylmethoxy)carbonyl]-L-phenylalanyl-L-proline methyl ester
CID 11090880
(S)-1-(3,3-Dimethyl-2-oxo-pentanoyl)-pyrrolidine-2-carboxylic acid (R)-1,3-diphenyl-propyl ester
CID 9824296
(+)-Benzyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46866293
(S)-1-Benzyl 2-methyl pyrrolidine-1,2-dicarboxylate
CID 688168
2-Fluorobenzyl (2-oxo-4-phenyl-1-pyrrolidinyl)acetate
CID 2943317
Benzyl 1-acetyl-2-(cyclohexylmethyl)pyrrolidine-2-carboxylate
CID 46884563
Benzyl 1-acetyl-2-(4-methylbenzyl)pyrrolidine-2-carboxylate
CID 46884615
Benzyl 1-acetyl-2-(4-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884617
Benzyl 1-acetyl-2-(4-fluorobenzyl)pyrrolidine-2-carboxylate
CID 46884646
Benzyl 1-acetyl-2-(4-cyanobenzyl)pyrrolidine-2-carboxylate
CID 46884671
Benzyl 1-acetyl-2-(3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884675
Benzyl 1-acetyl-2-(4-fluoro-3-(trifluoromethyl)benzyl)pyrrolidine-2-carboxylate
CID 46884700

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate (CID 162405563) is 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate is COC(=O)[C@H]1[C@H](c2ccc(C(F)(F)F)cc2)CCN1C(=O)OCc1ccccc1.
What is the InChIKey of 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate?
The InChIKey is OKBVFCITGYMOCT-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H20F3NO4/c1-28-19(26)18-17(15-7-9-16(10-8-15)21(22,23)24)11-12-25(18)20(27)29-13-14-5-3-2-4-6-14/h2-10,17-18H,11-13H2,1H3/t17-,18+/m0/s1.
What are the key properties of 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate?
1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate has a molecular weight of 407.39 g/mol, XLogP of 4.37, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 2-O-methyl (2R,3S)-3-[4-(trifluoromethyl)phenyl]pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 162405563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).