(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C11H15N3O3S — CID 124512514

IUPAC(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C11H15N3O3S/c1-3-7-8(18-13-12-7)9(15)14-5-4-11(2,6-14)10(16)17/h3-6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJIXWIOIUQTUSHC-NSHDSACASA-N
MW269.33 g/mol
LogP1.04
Rot. Bonds3

About (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124512514) has the molecular formula C11H15N3O3S and a molecular weight of 269.33 g/mol. Its IUPAC name is (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124512514
Molecular FormulaC11H15N3O3S
Molecular Weight269.33 g/mol
Exact Mass269.08
IUPAC Name(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nnsc1C(=O)N1CC[C@](C)(C(=O)O)C1
InChIInChI=1S/C11H15N3O3S/c1-3-7-8(18-13-12-7)9(15)14-5-4-11(2,6-14)10(16)17/h3-6H2,1-2H3,(H,16,17)/t11-/m0/s1
InChIKeyJIXWIOIUQTUSHC-NSHDSACASA-N
XLogP1.04
TPSA83.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.33
LogP ≤ 51.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124512513
1-(4-ethylthiadiazole-5-carbonyl)-4-methylpiperidine-4-carboxylic acid
CID 65205242
3-methyl-1-(4-propan-2-ylthiadiazole-5-carbonyl)piperidine-3-carboxylic acid
CID 65204553
(3S)-1-(4-ethylthiadiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 124512511
(4-ethylthiadiazol-5-yl)-[(3S)-3-hydroxy-3-(morpholin-4-ylmethyl)pyrrolidin-1-yl]methanone
CID 124948128
(4-ethylthiadiazol-5-yl)-[(5S,6S)-6-hydroxy-1-oxa-8-azaspiro[4.5]decan-8-yl]methanone
CID 110156524
3-ethyl-1-(4-ethylthiadiazole-5-carbonyl)piperidin-4-one
CID 114508168
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124684594
(4-ethylthiadiazol-5-yl)-(4-hydroxyiminopiperidin-1-yl)methanone
CID 65205038
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
1-(2-amino-4-methyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55166142
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020288

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 124512514) is (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CCc1nnsc1C(=O)N1CC[C@](C)(C(=O)O)C1.
What is the InChIKey of (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is JIXWIOIUQTUSHC-NSHDSACASA-N. The full InChI is InChI=1S/C11H15N3O3S/c1-3-7-8(18-13-12-7)9(15)14-5-4-11(2,6-14)10(16)17/h3-6H2,1-2H3,(H,16,17)/t11-/m0/s1.
What are the key properties of (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 269.33 g/mol, XLogP of 1.04, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124512514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).