ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

C21H22F3NO2 — CID 11025231

IUPACethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO2/c1-2-27-19(26)18-14-25(13-16-9-5-3-6-10-16)15-20(18,21(22,23)24)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,20-/m0/s1
InChIKeyDSGVJMDUJHCYSM-ICSRJNTNSA-N
MW377.41 g/mol
LogP4.18
Rot. Bonds5

About ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate

ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (PubChem CID 11025231) has the molecular formula C21H22F3NO2 and a molecular weight of 377.41 g/mol. Its IUPAC name is ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
PubChem CID11025231
Molecular FormulaC21H22F3NO2
Molecular Weight377.41 g/mol
Exact Mass377.16
IUPAC Nameethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]1(c1ccccc1)C(F)(F)F
InChIInChI=1S/C21H22F3NO2/c1-2-27-19(26)18-14-25(13-16-9-5-3-6-10-16)15-20(18,21(22,23)24)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,20-/m0/s1
InChIKeyDSGVJMDUJHCYSM-ICSRJNTNSA-N
XLogP4.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The IUPAC name of ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate (CID 11025231) is ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The canonical SMILES for ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is CCOC(=O)[C@@H]1CN(Cc2ccccc2)C[C@@]1(c1ccccc1)C(F)(F)F.
What is the InChIKey of ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
The InChIKey is DSGVJMDUJHCYSM-ICSRJNTNSA-N. The full InChI is InChI=1S/C21H22F3NO2/c1-2-27-19(26)18-14-25(13-16-9-5-3-6-10-16)15-20(18,21(22,23)24)17-11-7-4-8-12-17/h3-12,18H,2,13-15H2,1H3/t18-,20-/m0/s1.
What are the key properties of ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate?
ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate has a molecular weight of 377.41 g/mol, XLogP of 4.18, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S,4R)-1-benzyl-4-phenyl-4-(trifluoromethyl)pyrrolidine-3-carboxylate is sourced from PubChem (CID 11025231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).