methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate

C12H12F3NO4S — CID 69212473

IUPACmethyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(OC(=O)C(F)(F)F)CC1c1ccsc1
InChIInChI=1S/C12H12F3NO4S/c1-19-10(17)9-5-16(20-11(18)12(13,14)15)4-8(9)7-2-3-21-6-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeyVEBYENVJOPLHFR-UHFFFAOYSA-N
MW323.29 g/mol
LogP1.96
Rot. Bonds3

About methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate

methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (PubChem CID 69212473) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
PubChem CID69212473
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)C1CN(OC(=O)C(F)(F)F)CC1c1ccsc1
InChIInChI=1S/C12H12F3NO4S/c1-19-10(17)9-5-16(20-11(18)12(13,14)15)4-8(9)7-2-3-21-6-7/h2-3,6,8-9H,4-5H2,1H3
InChIKeyVEBYENVJOPLHFR-UHFFFAOYSA-N
XLogP1.96
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate hydrochloride
CID 136584770
rac-methyl (3R,4S)-4-(thiophen-3-yl)pyrrolidine-3-carboxylate
CID 59666061
rac-(3R,4S)-4-(thiophen-3-yl)-1-(2,2,2-trifluoroacetyl)pyrrolidine-3-carboxylic acid
CID 165928451
Methyl 4-nitro-3-thiophen-3-ylbutanoate
CID 22563930
1-allyl-3-(SR)-carbomethoxy-4-(RS)-(3-thienyl)pyrrolidine
CID 70114387
Methyl 4-(thiophen-3-yl)pyrrolidine-3-carboxylate
CID 70212295
(3S,4R)-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-thiophen-3-ylpyrrolidine-3-carboxylate
CID 7146000
(3S,4R)-4-thiophen-3-ylpyrrolidin-1-ium-3-carboxylate
CID 11885557
1-Tert-butyl 3-methyl 4-(thiophen-3-yl)pyrrolidine-1,3-dicarboxylate
CID 75481212
Methyl 4-(thiophen-3-yl)pyrrolidine-3-carboxylate hydrochloride
CID 75481611
Methyl 4-methyl-1-(2-thiophen-3-ylethyl)pyrrolidine-3-carboxylate
CID 80341474
1-O-tert-butyl 3-O-methyl (3S,4S)-4-thiophen-3-ylpyrrolidine-1,3-dicarboxylate
CID 97300268

Frequently Asked Questions

What is the IUPAC name of methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The IUPAC name of methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (CID 69212473) is methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is COC(=O)C1CN(OC(=O)C(F)(F)F)CC1c1ccsc1.
What is the InChIKey of methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The InChIKey is VEBYENVJOPLHFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-19-10(17)9-5-16(20-11(18)12(13,14)15)4-8(9)7-2-3-21-6-7/h2-3,6,8-9H,4-5H2,1H3.
What are the key properties of methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 1.96, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-thiophen-3-yl-1-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is sourced from PubChem (CID 69212473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).