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

C12H12F3NO3S — CID 120950896

IUPAC(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cscc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H12F3NO3S/c1-6-4-20-5-8(6)10(17)16-2-7(11(18)19)9(3-16)12(13,14)15/h4-5,7,9H,2-3H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyAESVTEONAMEXQX-VXNVDRBHSA-N
MW307.29 g/mol
LogP2.39
Rot. Bonds2

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

(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120950896) has the molecular formula C12H12F3NO3S and a molecular weight of 307.29 g/mol. Its IUPAC name is (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120950896
Molecular FormulaC12H12F3NO3S
Molecular Weight307.29 g/mol
Exact Mass307.05
IUPAC Name(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1cscc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C12H12F3NO3S/c1-6-4-20-5-8(6)10(17)16-2-7(11(18)19)9(3-16)12(13,14)15/h4-5,7,9H,2-3H2,1H3,(H,18,19)/t7-,9-/m1/s1
InChIKeyAESVTEONAMEXQX-VXNVDRBHSA-N
XLogP2.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.29
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120950896) is (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1cscc1C(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is AESVTEONAMEXQX-VXNVDRBHSA-N. The full InChI is InChI=1S/C12H12F3NO3S/c1-6-4-20-5-8(6)10(17)16-2-7(11(18)19)9(3-16)12(13,14)15/h4-5,7,9H,2-3H2,1H3,(H,18,19)/t7-,9-/m1/s1.
What are the key properties of (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 307.29 g/mol, XLogP of 2.39, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(4-methylthiophene-3-carbonyl)-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120950896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).