(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C11H9ClF3NO3S — CID 120951011

IUPAC(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-8-2-1-7(20-8)9(17)16-3-5(10(18)19)6(4-16)11(13,14)15/h1-2,5-6H,3-4H2,(H,18,19)/t5-,6-/m1/s1
InChIKeyJGPWUYZBLQXALS-PHDIDXHHSA-N
MW327.71 g/mol
LogP2.74
Rot. Bonds2

About (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951011) has the molecular formula C11H9ClF3NO3S and a molecular weight of 327.71 g/mol. Its IUPAC name is (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951011
Molecular FormulaC11H9ClF3NO3S
Molecular Weight327.71 g/mol
Exact Mass326.99
IUPAC Name(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESO=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1C(F)(F)F
InChIInChI=1S/C11H9ClF3NO3S/c12-8-2-1-7(20-8)9(17)16-3-5(10(18)19)6(4-16)11(13,14)15/h1-2,5-6H,3-4H2,(H,18,19)/t5-,6-/m1/s1
InChIKeyJGPWUYZBLQXALS-PHDIDXHHSA-N
XLogP2.74
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.71
LogP ≤ 52.74
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-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951011) is (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is O=C(O)[C@@H]1CN(C(=O)c2ccc(Cl)s2)C[C@H]1C(F)(F)F.
What is the InChIKey of (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is JGPWUYZBLQXALS-PHDIDXHHSA-N. The full InChI is InChI=1S/C11H9ClF3NO3S/c12-8-2-1-7(20-8)9(17)16-3-5(10(18)19)6(4-16)11(13,14)15/h1-2,5-6H,3-4H2,(H,18,19)/t5-,6-/m1/s1.
What are the key properties of (3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(5-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 327.71 g/mol, XLogP of 2.74, 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-chlorothiophene-2-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).