benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

C23H24F3NO4 — CID 46884701

IUPACbenzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-16(28)27-12-6-11-22(27,21(29)31-15-17-7-4-3-5-8-17)14-18-9-10-20(30-2)19(13-18)23(24,25)26/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyRTVTVBAMFSTSSP-UHFFFAOYSA-N
MW435.44 g/mol
LogP4.38
Rot. Bonds6

About benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate

benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 46884701) has the molecular formula C23H24F3NO4 and a molecular weight of 435.44 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID46884701
Molecular FormulaC23H24F3NO4
Molecular Weight435.44 g/mol
Exact Mass435.17
IUPAC Namebenzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCOc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F
InChIInChI=1S/C23H24F3NO4/c1-16(28)27-12-6-11-22(27,21(29)31-15-17-7-4-3-5-8-17)14-18-9-10-20(30-2)19(13-18)23(24,25)26/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3
InChIKeyRTVTVBAMFSTSSP-UHFFFAOYSA-N
XLogP4.38
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.44
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

benzyl 1-acetyl-2-[(4-methylphenyl)methyl]pyrrolidine-2-carboxylate
CID 46884615
pyridin-4-ylmethyl 1-acetyl-2-benzylpyrrolidine-2-carboxylate
CID 46884834
benzyl 2-benzyl-1-(ethylcarbamoyl)pyrrolidine-2-carboxylate
CID 46884739
benzyl (2S)-2-benzyl-2-[[(2R,3S)-2-hydroxy-4-oxopentan-3-yl]carbamoyl]pyrrolidine-1-carboxylate
CID 158177775
benzyl 2-acetyl-2-(sulfanylmethyl)pyrrolidine-1-carboxylate
CID 23316670
benzyl N-[3-[4-methoxy-3-(trifluoromethyl)phenyl]prop-2-enyl]carbamate
CID 169472456
2-O-benzyl 1-O-methyl 2-hydroxypiperidine-1,2-dicarboxylate
CID 139654801
benzyl 2-[(3-acetyloxy-1-methoxy-1-oxobutan-2-yl)carbamoyl]-2-[(3-methylphenyl)methyl]pyrrolidine-1-carboxylate
CID 135309217
[4-methoxy-3-(trifluoromethyl)phenyl]methyl N-(diaminomethylidene)carbamate;hydrochloride
CID 22435440
phenyl 2-[4-methoxy-3-(trifluoromethyl)phenyl]acetate
CID 157319709
benzyl 2-hydroxy-2-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 141321626
1-O-benzyl 2-O-methyl (2S)-2-methylpyrrolidine-1,2-dicarboxylate
CID 86326307

Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 46884701) is benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is COc1ccc(CC2(C(=O)OCc3ccccc3)CCCN2C(C)=O)cc1C(F)(F)F.
What is the InChIKey of benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is RTVTVBAMFSTSSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F3NO4/c1-16(28)27-12-6-11-22(27,21(29)31-15-17-7-4-3-5-8-17)14-18-9-10-20(30-2)19(13-18)23(24,25)26/h3-5,7-10,13H,6,11-12,14-15H2,1-2H3.
What are the key properties of benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 435.44 g/mol, XLogP of 4.38, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[[4-methoxy-3-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).