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

C12H12F3NO4S — CID 69212472

IUPACmethyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)C(F)(F)F)CNC[C@@H]1c1ccsc1
InChIInChI=1S/C12H12F3NO4S/c1-19-9(17)11(20-10(18)12(13,14)15)6-16-4-8(11)7-2-3-21-5-7/h2-3,5,8,16H,4,6H2,1H3/t8-,11-/m1/s1
InChIKeyDEVHNCCCQRJGCQ-LDYMZIIASA-N
MW323.29 g/mol
LogP1.45
Rot. Bonds3

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

methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (PubChem CID 69212472) has the molecular formula C12H12F3NO4S and a molecular weight of 323.29 g/mol. Its IUPAC name is methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
PubChem CID69212472
Molecular FormulaC12H12F3NO4S
Molecular Weight323.29 g/mol
Exact Mass323.04
IUPAC Namemethyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate
SMILESCOC(=O)[C@@]1(OC(=O)C(F)(F)F)CNC[C@@H]1c1ccsc1
InChIInChI=1S/C12H12F3NO4S/c1-19-9(17)11(20-10(18)12(13,14)15)6-16-4-8(11)7-2-3-21-5-7/h2-3,5,8,16H,4,6H2,1H3/t8-,11-/m1/s1
InChIKeyDEVHNCCCQRJGCQ-LDYMZIIASA-N
XLogP1.45
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.29
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The IUPAC name of methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate (CID 69212472) is methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is COC(=O)[C@@]1(OC(=O)C(F)(F)F)CNC[C@@H]1c1ccsc1.
What is the InChIKey of methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
The InChIKey is DEVHNCCCQRJGCQ-LDYMZIIASA-N. The full InChI is InChI=1S/C12H12F3NO4S/c1-19-9(17)11(20-10(18)12(13,14)15)6-16-4-8(11)7-2-3-21-5-7/h2-3,5,8,16H,4,6H2,1H3/t8-,11-/m1/s1.
What are the key properties of methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate?
methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate has a molecular weight of 323.29 g/mol, XLogP of 1.45, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4S)-4-thiophen-3-yl-3-(2,2,2-trifluoroacetyl)oxypyrrolidine-3-carboxylate is sourced from PubChem (CID 69212472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).