(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid

C10H13FN2O4S2 — CID 167770322

IUPAC(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)O)s1
InChIInChI=1S/C10H13FN2O4S2/c1-2-8-12-4-9(18-8)19(16,17)13-5-6(11)3-7(13)10(14)15/h4,6-7H,2-3,5H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeyIRBDQFWTFZCMSK-BQBZGAKWSA-N
MW308.36 g/mol
LogP0.89
Rot. Bonds4

About (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid

(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid (PubChem CID 167770322) has the molecular formula C10H13FN2O4S2 and a molecular weight of 308.36 g/mol. Its IUPAC name is (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid
PubChem CID167770322
Molecular FormulaC10H13FN2O4S2
Molecular Weight308.36 g/mol
Exact Mass308.03
IUPAC Name(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid
SMILESCCc1ncc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)O)s1
InChIInChI=1S/C10H13FN2O4S2/c1-2-8-12-4-9(18-8)19(16,17)13-5-6(11)3-7(13)10(14)15/h4,6-7H,2-3,5H2,1H3,(H,14,15)/t6-,7-/m0/s1
InChIKeyIRBDQFWTFZCMSK-BQBZGAKWSA-N
XLogP0.89
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.36
LogP ≤ 50.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid with MolForge

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Related Compounds

(2S)-1-[2-[(2-methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 58328516
1-[2-[(2-Methyl-1,3-thiazol-5-yl)sulfanyl]ethyl]pyrrolidine-2-carboxylic acid
CID 68331884
(2S)-1-[(2-amino-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 88892692
Methyl 1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 91101499
(2S)-1-(thiazol-2-ylsulfonyl)pyrrolidine-2-carboxylic acid
CID 118413676
(2S)-1-(1,3-thiazol-2-ylsulfinyl)pyrrolidine-2-carboxylic acid
CID 118474482
methyl (2S)-1-(1,3-thiazol-5-ylsulfonyl)pyrrolidine-2-carboxylate
CID 141377106
Methyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 43473957
Ethyl 1-[(2-chloro-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylate
CID 55006162
2-Methyl-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 102978186
2-[(1,1-Dioxothiolan-3-yl)-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]amino]acetic acid
CID 103414094
(2S)-4-hydroxy-1-[(2-methyl-1,3-thiazol-5-yl)sulfonyl]pyrrolidine-2-carboxylic acid
CID 103414142

Frequently Asked Questions

What is the IUPAC name of (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid?
The IUPAC name of (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid (CID 167770322) is (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid.
What is the SMILES notation for (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid?
The canonical SMILES for (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid is CCc1ncc(S(=O)(=O)N2C[C@@H](F)C[C@H]2C(=O)O)s1.
What is the InChIKey of (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid?
The InChIKey is IRBDQFWTFZCMSK-BQBZGAKWSA-N. The full InChI is InChI=1S/C10H13FN2O4S2/c1-2-8-12-4-9(18-8)19(16,17)13-5-6(11)3-7(13)10(14)15/h4,6-7H,2-3,5H2,1H3,(H,14,15)/t6-,7-/m0/s1.
What are the key properties of (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid?
(2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid has a molecular weight of 308.36 g/mol, XLogP of 0.89, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4S)-1-[(2-ethyl-1,3-thiazol-5-yl)sulfonyl]-4-fluoropyrrolidine-2-carboxylic acid is sourced from PubChem (CID 167770322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).