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

C22H22F3NO3 — CID 46884617

IUPACbenzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-16(27)26-13-5-12-21(26,20(28)29-15-18-6-3-2-4-7-18)14-17-8-10-19(11-9-17)22(23,24)25/h2-4,6-11H,5,12-15H2,1H3
InChIKeyZGAKVJHXDPZTOY-UHFFFAOYSA-N
MW405.42 g/mol
LogP4.37
Rot. Bonds5

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

benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (PubChem CID 46884617) has the molecular formula C22H22F3NO3 and a molecular weight of 405.42 g/mol. Its IUPAC name is benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namebenzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
PubChem CID46884617
Molecular FormulaC22H22F3NO3
Molecular Weight405.42 g/mol
Exact Mass405.16
IUPAC Namebenzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate
SMILESCC(=O)N1CCCC1(Cc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1
InChIInChI=1S/C22H22F3NO3/c1-16(27)26-13-5-12-21(26,20(28)29-15-18-6-3-2-4-7-18)14-17-8-10-19(11-9-17)22(23,24)25/h2-4,6-11H,5,12-15H2,1H3
InChIKeyZGAKVJHXDPZTOY-UHFFFAOYSA-N
XLogP4.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.42
LogP ≤ 54.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The IUPAC name of benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate (CID 46884617) is benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is CC(=O)N1CCCC1(Cc1ccc(C(F)(F)F)cc1)C(=O)OCc1ccccc1.
What is the InChIKey of benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
The InChIKey is ZGAKVJHXDPZTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22F3NO3/c1-16(27)26-13-5-12-21(26,20(28)29-15-18-6-3-2-4-7-18)14-17-8-10-19(11-9-17)22(23,24)25/h2-4,6-11H,5,12-15H2,1H3.
What are the key properties of benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate?
benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate has a molecular weight of 405.42 g/mol, XLogP of 4.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 1-acetyl-2-[[4-(trifluoromethyl)phenyl]methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 46884617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).