(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid

C15H22N2O3S — CID 70725064

IUPAC(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-5-11-7-17(8-12(11)15(19)20)14(18)6-13-9(2)16-10(3)21-13/h11-12H,4-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyYSTFICFOQFBTPL-VXGBXAGGSA-N
MW310.42 g/mol
LogP2.26
Rot. Bonds5

About (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid (PubChem CID 70725064) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
PubChem CID70725064
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid
SMILESCCC[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O
InChIInChI=1S/C15H22N2O3S/c1-4-5-11-7-17(8-12(11)15(19)20)14(18)6-13-9(2)16-10(3)21-13/h11-12H,4-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1
InChIKeyYSTFICFOQFBTPL-VXGBXAGGSA-N
XLogP2.26
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid (CID 70725064) is (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid is CCC[C@@H]1CN(C(=O)Cc2sc(C)nc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid?
The InChIKey is YSTFICFOQFBTPL-VXGBXAGGSA-N. The full InChI is InChI=1S/C15H22N2O3S/c1-4-5-11-7-17(8-12(11)15(19)20)14(18)6-13-9(2)16-10(3)21-13/h11-12H,4-8H2,1-3H3,(H,19,20)/t11-,12-/m1/s1.
What are the key properties of (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid has a molecular weight of 310.42 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[2-(2,4-dimethyl-1,3-thiazol-5-yl)acetyl]-4-propylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70725064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).