(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9BrF3NO3S — CID 120950658

IUPAC(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2csc(Br)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3S/c12-8-1-5(4-20-8)9(17)16-2-6(10(18)19)7(3-16)11(13,14)15/h1,4,6-7H,2-3H2,(H,18,19)/t6-,7-/m1/s1
InChIKeyRNLYVUNCQZKXDM-RNFRBKRXSA-N
MW372.16 g/mol
LogP2.85
Rot. Bonds2

About (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950658) has the molecular formula C11H9BrF3NO3S and a molecular weight of 372.16 g/mol. Its IUPAC name is (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950658
Molecular FormulaC11H9BrF3NO3S
Molecular Weight372.16 g/mol
Exact Mass370.94
IUPAC Name(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2csc(Br)c2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9BrF3NO3S/c12-8-1-5(4-20-8)9(17)16-2-6(10(18)19)7(3-16)11(13,14)15/h1,4,6-7H,2-3H2,(H,18,19)/t6-,7-/m1/s1
InChIKeyRNLYVUNCQZKXDM-RNFRBKRXSA-N
XLogP2.85
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.16
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950658) is (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2csc(Br)c2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is RNLYVUNCQZKXDM-RNFRBKRXSA-N. The full InChI is InChI=1S/C11H9BrF3NO3S/c12-8-1-5(4-20-8)9(17)16-2-6(10(18)19)7(3-16)11(13,14)15/h1,4,6-7H,2-3H2,(H,18,19)/t6-,7-/m1/s1.
What are the key properties of (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 372.16 g/mol, XLogP of 2.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(5-bromothiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).