benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

C18H16F3NO2S — CID 145453127

IUPACbenzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccs2)[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO2S/c1-12-10-22(17(23)24-11-13-6-3-2-4-7-13)16(14-8-5-9-25-14)15(12)18(19,20)21/h2-9,15-16H,1,10-11H2/t15-,16-/m0/s1
InChIKeyUBGYYKUGGGKPCN-HOTGVXAUSA-N
MW367.39 g/mol
LogP5.18
Rot. Bonds3

About benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate

benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (PubChem CID 145453127) has the molecular formula C18H16F3NO2S and a molecular weight of 367.39 g/mol. Its IUPAC name is benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Namebenzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
PubChem CID145453127
Molecular FormulaC18H16F3NO2S
Molecular Weight367.39 g/mol
Exact Mass367.09
IUPAC Namebenzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate
SMILESC=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccs2)[C@H]1C(F)(F)F
InChIInChI=1S/C18H16F3NO2S/c1-12-10-22(17(23)24-11-13-6-3-2-4-7-13)16(14-8-5-9-25-14)15(12)18(19,20)21/h2-9,15-16H,1,10-11H2/t15-,16-/m0/s1
InChIKeyUBGYYKUGGGKPCN-HOTGVXAUSA-N
XLogP5.18
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500367.39
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The IUPAC name of benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate (CID 145453127) is benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The canonical SMILES for benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is C=C1CN(C(=O)OCc2ccccc2)[C@@H](c2cccs2)[C@H]1C(F)(F)F.
What is the InChIKey of benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
The InChIKey is UBGYYKUGGGKPCN-HOTGVXAUSA-N. The full InChI is InChI=1S/C18H16F3NO2S/c1-12-10-22(17(23)24-11-13-6-3-2-4-7-13)16(14-8-5-9-25-14)15(12)18(19,20)21/h2-9,15-16H,1,10-11H2/t15-,16-/m0/s1.
What are the key properties of benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate?
benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate has a molecular weight of 367.39 g/mol, XLogP of 5.18, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2R,3S)-4-methylidene-2-thiophen-2-yl-3-(trifluoromethyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 145453127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).