(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

C12H16N2O3S — CID 124684594

IUPAC(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ncc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O3S/c1-3-9-13-6-8(18-9)10(15)14-5-4-12(2,7-14)11(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyLUNMXIJAHSUWOB-LBPRGKRZSA-N
MW268.34 g/mol
LogP1.64
Rot. Bonds3

About (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid

(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (PubChem CID 124684594) has the molecular formula C12H16N2O3S and a molecular weight of 268.34 g/mol. Its IUPAC name is (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
PubChem CID124684594
Molecular FormulaC12H16N2O3S
Molecular Weight268.34 g/mol
Exact Mass268.09
IUPAC Name(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
SMILESCCc1ncc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1
InChIInChI=1S/C12H16N2O3S/c1-3-9-13-6-8(18-9)10(15)14-5-4-12(2,7-14)11(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)/t12-/m0/s1
InChIKeyLUNMXIJAHSUWOB-LBPRGKRZSA-N
XLogP1.64
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.34
LogP ≤ 51.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-methyl-1-(2-propyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
CID 119256229
(3S)-1-(5-ethylthiophene-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 95020288
(3S)-1-[2-(2-fluorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 125132297
3-methyl-1-[2-(oxolan-2-yl)-1,3-thiazole-5-carbonyl]pyrrolidine-3-carboxylic acid
CID 120529355
(3R)-1-[2-(2-chlorophenyl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695777
(3R)-1-[2-(furan-2-yl)-1,3-thiazole-5-carbonyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124695780
[4-(2-ethyl-1,3-thiazole-5-carbonyl)-1,4-diazepan-1-yl]-phenylmethanone
CID 86847767
1-(5-ethylthiophene-2-carbonyl)-3-methylpiperidine-3-carboxylic acid
CID 63133849
1-(4-ethylbenzoyl)-3-methylpyrrolidine-3-carboxylic acid
CID 55164202
(3S)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124512514
(3R)-1-(4-ethylthiadiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 124512513
1-(5-ethyl-3-methylfuran-2-carbonyl)-3-methylpyrrolidine-3-carboxylic acid
CID 126790611

Frequently Asked Questions

What is the IUPAC name of (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid (CID 124684594) is (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is CCc1ncc(C(=O)N2CC[C@](C)(C(=O)O)C2)s1.
What is the InChIKey of (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
The InChIKey is LUNMXIJAHSUWOB-LBPRGKRZSA-N. The full InChI is InChI=1S/C12H16N2O3S/c1-3-9-13-6-8(18-9)10(15)14-5-4-12(2,7-14)11(16)17/h6H,3-5,7H2,1-2H3,(H,16,17)/t12-/m0/s1.
What are the key properties of (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid?
(3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid has a molecular weight of 268.34 g/mol, XLogP of 1.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1-(2-ethyl-1,3-thiazole-5-carbonyl)-3-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 124684594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).