(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C12H12F3NO3S — CID 120951062

IUPAC(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-5-16(4-8(9)11(18)19)10(17)3-7-1-2-20-6-7/h1-2,6,8-9H,3-5H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyVZNIBFBEYAEEAE-RKDXNWHRSA-N
MW307.29 g/mol
LogP2.01
Rot. Bonds3

About (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951062) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951062
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)(F)F
InChIInChI=1S/C12H12F3NO3S/c13-12(14,15)9-5-16(4-8(9)11(18)19)10(17)3-7-1-2-20-6-7/h1-2,6,8-9H,3-5H2,(H,18,19)/t8-,9-/m1/s1
InChIKeyVZNIBFBEYAEEAE-RKDXNWHRSA-N
XLogP2.01
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951062) is (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is VZNIBFBEYAEEAE-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c13-12(14,15)9-5-16(4-8(9)11(18)19)10(17)3-7-1-2-20-6-7/h1-2,6,8-9H,3-5H2,(H,18,19)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 2.01, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(2-thiophen-3-ylacetyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).