(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

C17H20N2O2S — CID 70744984

IUPAC(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2scnc2C)C[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O2S/c1-11-5-3-4-6-13(11)14-7-19(8-15(14)17(20)21)9-16-12(2)18-10-22-16/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyUNOVYBGANASGOL-LSDHHAIUSA-N
MW316.43 g/mol
LogP3.06
Rot. Bonds4

About (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid

(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (PubChem CID 70744984) has the molecular formula C17H20N2O2S and a molecular weight of 316.43 g/mol. Its IUPAC name is (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
PubChem CID70744984
Molecular FormulaC17H20N2O2S
Molecular Weight316.43 g/mol
Exact Mass316.12
IUPAC Name(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid
SMILESCc1ccccc1[C@@H]1CN(Cc2scnc2C)C[C@H]1C(=O)O
InChIInChI=1S/C17H20N2O2S/c1-11-5-3-4-6-13(11)14-7-19(8-15(14)17(20)21)9-16-12(2)18-10-22-16/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1
InChIKeyUNOVYBGANASGOL-LSDHHAIUSA-N
XLogP3.06
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S,4R)-4-(2-methylphenyl)-1-[(2-propylpyrimidin-5-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70722013
(3S,4R)-4-(2-methylphenyl)-1-[(5-methyl-1-propylpyrazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70778021
(3S,4R)-4-(2-methylphenyl)-1-[[5-(2-methylpropyl)-1,2,4-oxadiazol-3-yl]methyl]pyrrolidine-3-carboxylic acid
CID 70762065
1-benzyl-4-(2-methylphenyl)piperidine-3-carboxylic acid
CID 23157106
methyl (3S,4R)-1-benzyl-4-(2-methylphenyl)pyrrolidine-3-carboxylate
CID 59563644
(3R,4S)-1-[2-[cyclohexyl(methyl)amino]-2-oxoethyl]-4-(2-methylphenyl)pyrrolidine-3-carboxylic acid
CID 133131957
1-[(3S)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]piperidin-3-yl]-3-phenylpropan-1-one
CID 95714959
(3R,4R)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]-4-pyridin-2-ylpyrrolidine-3-carboxylic acid
CID 133112601
1-benzyl-4-(2-iodophenyl)pyrrolidine-3-carboxylic acid
CID 75217579
(3S,4R)-4-(2,3-dimethoxyphenyl)-1-[(3,5-dimethyl-1,2-oxazol-4-yl)methyl]pyrrolidine-3-carboxylic acid
CID 70737596
(3S,4R)-1-benzyl-4-(2-tert-butylphenyl)pyrrolidine-3-carboxylic acid
CID 71650307
(3S,4R)-4-(2-methylphenyl)-1-(3-methyl-1-propylpyrazole-4-carbonyl)pyrrolidine-3-carboxylic acid
CID 70712849

Frequently Asked Questions

What is the IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid (CID 70744984) is (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is Cc1ccccc1[C@@H]1CN(Cc2scnc2C)C[C@H]1C(=O)O.
What is the InChIKey of (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
The InChIKey is UNOVYBGANASGOL-LSDHHAIUSA-N. The full InChI is InChI=1S/C17H20N2O2S/c1-11-5-3-4-6-13(11)14-7-19(8-15(14)17(20)21)9-16-12(2)18-10-22-16/h3-6,10,14-15H,7-9H2,1-2H3,(H,20,21)/t14-,15+/m0/s1.
What are the key properties of (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid?
(3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid has a molecular weight of 316.43 g/mol, XLogP of 3.06, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4R)-4-(2-methylphenyl)-1-[(4-methyl-1,3-thiazol-5-yl)methyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 70744984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).