(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid

C12H14F3NO4S — CID 67456765

IUPAC(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C10H13NO2S.C2HF3O2/c12-10(13)9(8-3-6-14-7-8)11-4-1-2-5-11;3-2(4,5)1(6)7/h3,6-7,9H,1-2,4-5H2,(H,12,13);(H,6,7)/t9-;/m0./s1
InChIKeyDNEDIEURRIWHJX-FVGYRXGTSA-N
MW325.31 g/mol
LogP2.60
Rot. Bonds3

About (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid

(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid (PubChem CID 67456765) has the molecular formula C12H14F3NO4S and a molecular weight of 325.31 g/mol. Its IUPAC name is (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
PubChem CID67456765
Molecular FormulaC12H14F3NO4S
Molecular Weight325.31 g/mol
Exact Mass325.06
IUPAC Name(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C(O)[C@H](c1ccsc1)N1CCCC1
InChIInChI=1S/C10H13NO2S.C2HF3O2/c12-10(13)9(8-3-6-14-7-8)11-4-1-2-5-11;3-2(4,5)1(6)7/h3,6-7,9H,1-2,4-5H2,(H,12,13);(H,6,7)/t9-;/m0./s1
InChIKeyDNEDIEURRIWHJX-FVGYRXGTSA-N
XLogP2.60
TPSA77.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.31
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid (CID 67456765) is (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C(O)[C@H](c1ccsc1)N1CCCC1.
What is the InChIKey of (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
The InChIKey is DNEDIEURRIWHJX-FVGYRXGTSA-N. The full InChI is InChI=1S/C10H13NO2S.C2HF3O2/c12-10(13)9(8-3-6-14-7-8)11-4-1-2-5-11;3-2(4,5)1(6)7/h3,6-7,9H,1-2,4-5H2,(H,12,13);(H,6,7)/t9-;/m0./s1.
What are the key properties of (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid?
(2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid has a molecular weight of 325.31 g/mol, XLogP of 2.60, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-pyrrolidin-1-yl-2-thiophen-3-ylacetic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67456765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).