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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Related Compounds

(2S,4Z)-1-phenylmethoxycarbonyl-4-(thiophen-2-ylmethylidene)pyrrolidine-2-carboxylic acid
CID 70546433
benzyl (3R,4S)-3-hydroxy-4-(trifluoromethyl)pyrrolidine-1-carboxylate
CID 178195250
benzyl 2,5-dioxo-4-thiophen-2-yl-1,3-oxazolidine-3-carboxylate
CID 11186173
benzyl 2-(trifluoromethyl)azepane-1-carboxylate
CID 72545628
benzyl (2S)-2-(thiophene-2-carbonyl)pyrrolidine-1-carboxylate
CID 102413104
benzyl (2R)-2-benzyl-3-oxoazetidine-1-carboxylate
CID 101153820
(3R,4R)-1-phenylmethoxycarbonyl-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 54424893
benzyl 2-(trifluoromethyl)-2,3,6,7-tetrahydroazepine-1-carboxylate
CID 11438008
2-[1-phenylmethoxycarbonyl-2-(trifluoromethyl)piperidin-4-yl]acetic acid
CID 155895049
(2R)-4-oxo-1-phenylmethoxycarbonylpyrrolidine-2-carboxylic acid
CID 34176386
tribenzyl 1,4,7-triazonane-1,4,7-tricarboxylate
CID 54056276
benzyl (2R)-2-ethyl-4-(trifluoromethylsulfonyloxy)-2,5-dihydropyrrole-1-carboxylate
CID 170005964

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).