(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

C15H20N2O3S — CID 86282887

IUPAC(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1
InChIInChI=1S/C15H20N2O3S/c1-3-12-16-8(2)13(21-12)14(18)17-6-10(9-4-5-9)11(7-17)15(19)20/h9-11H,3-7H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
InChIKeyMIYFZKAIRZLGDW-WDEREUQCSA-N
MW308.40 g/mol
LogP2.20
Rot. Bonds4

About (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid

(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (PubChem CID 86282887) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
PubChem CID86282887
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid
SMILESCCc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1
InChIInChI=1S/C15H20N2O3S/c1-3-12-16-8(2)13(21-12)14(18)17-6-10(9-4-5-9)11(7-17)15(19)20/h9-11H,3-7H2,1-2H3,(H,19,20)/t10-,11+/m0/s1
InChIKeyMIYFZKAIRZLGDW-WDEREUQCSA-N
XLogP2.20
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid (CID 86282887) is (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is CCc1nc(C)c(C(=O)N2C[C@@H](C(=O)O)[C@H](C3CC3)C2)s1.
What is the InChIKey of (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
The InChIKey is MIYFZKAIRZLGDW-WDEREUQCSA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-3-12-16-8(2)13(21-12)14(18)17-6-10(9-4-5-9)11(7-17)15(19)20/h9-11H,3-7H2,1-2H3,(H,19,20)/t10-,11+/m0/s1.
What are the key properties of (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid?
(3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid has a molecular weight of 308.40 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-4-cyclopropyl-1-(2-ethyl-4-methyl-1,3-thiazole-5-carbonyl)pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 86282887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).