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

C12H13F2NO3S — CID 136583332

IUPAC(3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)F
InChIInChI=1S/C12H13F2NO3S/c13-11(14)8-4-15(5-9(8)12(17)18)10(16)3-7-1-2-19-6-7/h1-2,6,8-9,11H,3-5H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyDXYJUVKIYNWVIY-RKDXNWHRSA-N
MW289.30 g/mol
LogP1.71
Rot. Bonds4

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

(3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (PubChem CID 136583332) has the molecular formula C12H13F2NO3S and a molecular weight of 289.30 g/mol. Its IUPAC name is (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
PubChem CID136583332
Molecular FormulaC12H13F2NO3S
Molecular Weight289.30 g/mol
Exact Mass289.06
IUPAC Name(3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)F
InChIInChI=1S/C12H13F2NO3S/c13-11(14)8-4-15(5-9(8)12(17)18)10(16)3-7-1-2-19-6-7/h1-2,6,8-9,11H,3-5H2,(H,17,18)/t8-,9-/m1/s1
InChIKeyDXYJUVKIYNWVIY-RKDXNWHRSA-N
XLogP1.71
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.30
LogP ≤ 51.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid (CID 136583332) is (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)Cc2ccsc2)C[C@H]1C(F)F.
What is the InChIKey of (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
The InChIKey is DXYJUVKIYNWVIY-RKDXNWHRSA-N. The full InChI is InChI=1S/C12H13F2NO3S/c13-11(14)8-4-15(5-9(8)12(17)18)10(16)3-7-1-2-19-6-7/h1-2,6,8-9,11H,3-5H2,(H,17,18)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid has a molecular weight of 289.30 g/mol, XLogP of 1.71, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-(difluoromethyl)-1-(2-thiophen-3-ylacetyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 136583332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).