(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

C13H15F3N2O4S — CID 120951733

IUPAC(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc(=O)n1CCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F3N2O4S/c1-7-6-23-12(22)18(7)3-2-10(19)17-4-8(11(20)21)9(5-17)13(14,15)16/h6,8-9H,2-5H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyKLMGUPCWAFMNLL-RKDXNWHRSA-N
MW352.33 g/mol
LogP1.33
Rot. Bonds4

About (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid

(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (PubChem CID 120951733) has the molecular formula C13H15F3N2O4S and a molecular weight of 352.33 g/mol. Its IUPAC name is (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
PubChem CID120951733
Molecular FormulaC13H15F3N2O4S
Molecular Weight352.33 g/mol
Exact Mass352.07
IUPAC Name(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
SMILESCc1csc(=O)n1CCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1
InChIInChI=1S/C13H15F3N2O4S/c1-7-6-23-12(22)18(7)3-2-10(19)17-4-8(11(20)21)9(5-17)13(14,15)16/h6,8-9H,2-5H2,1H3,(H,20,21)/t8-,9-/m1/s1
InChIKeyKLMGUPCWAFMNLL-RKDXNWHRSA-N
XLogP1.33
TPSA79.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.33
LogP ≤ 51.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid (CID 120951733) is (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is Cc1csc(=O)n1CCC(=O)N1C[C@@H](C(F)(F)F)[C@H](C(=O)O)C1.
What is the InChIKey of (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
The InChIKey is KLMGUPCWAFMNLL-RKDXNWHRSA-N. The full InChI is InChI=1S/C13H15F3N2O4S/c1-7-6-23-12(22)18(7)3-2-10(19)17-4-8(11(20)21)9(5-17)13(14,15)16/h6,8-9H,2-5H2,1H3,(H,20,21)/t8-,9-/m1/s1.
What are the key properties of (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid has a molecular weight of 352.33 g/mol, XLogP of 1.33, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[3-(4-methyl-2-oxo-1,3-thiazol-3-yl)propanoyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 120951733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).