(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid

C12H18N2O2S — CID 98534340

IUPAC(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2C[C@@H](C)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H18N2O2S/c1-3-11-13-9(7-17-11)5-14-4-8(2)10(6-14)12(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t8-,10-/m1/s1
InChIKeyYSJGQOKVRVSYHV-PSASIEDQSA-N
MW254.35 g/mol
LogP1.86
Rot. Bonds4

About (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid

(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (PubChem CID 98534340) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
PubChem CID98534340
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
SMILESCCc1nc(CN2C[C@@H](C)[C@H](C(=O)O)C2)cs1
InChIInChI=1S/C12H18N2O2S/c1-3-11-13-9(7-17-11)5-14-4-8(2)10(6-14)12(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t8-,10-/m1/s1
InChIKeyYSJGQOKVRVSYHV-PSASIEDQSA-N
XLogP1.86
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 51.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72840691
2-[1-[(2-ethyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]acetic acid
CID 64617728
methyl (2R,6R)-4-[(2-ethyl-1,3-thiazol-4-yl)methyl]-6-methylmorpholine-2-carboxylate
CID 97059746
4-methyl-1-[(1-methyltriazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 107044940
N-[[4-[(3,4-dimethylpyrrolidin-1-yl)methyl]-1,3-thiazol-2-yl]methyl]-2-methylpropan-2-amine
CID 79183672
[(3S,4S)-4-methyl-1-[(2-phenyl-1,3-thiazol-4-yl)methyl]pyrrolidin-3-yl]-morpholin-4-ylmethanone
CID 139014319
4-methyl-1-[(1-pentan-3-ylpyrazol-3-yl)methyl]pyrrolidine-3-carboxylic acid
CID 64783458
2-amino-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 119864313
4-methyl-1-[(2-phenyl-1,3-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 63720352
2-ethyl-4-[[(3R)-3-phenylpyrrolidin-1-yl]methyl]-1,3-thiazole
CID 95338960
5-methyl-1-[[2-(2-phenylethyl)-1,3-thiazol-4-yl]methyl]piperidine-3-carboxylic acid
CID 122120995
(E)-1-[4-[(2-ethyl-1,3-thiazol-4-yl)methyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 60578284

Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid (CID 98534340) is (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid is CCc1nc(CN2C[C@@H](C)[C@H](C(=O)O)C2)cs1.
What is the InChIKey of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
The InChIKey is YSJGQOKVRVSYHV-PSASIEDQSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-3-11-13-9(7-17-11)5-14-4-8(2)10(6-14)12(15)16/h7-8,10H,3-6H2,1-2H3,(H,15,16)/t8-,10-/m1/s1.
What are the key properties of (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid?
(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid has a molecular weight of 254.35 g/mol, XLogP of 1.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 98534340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).