(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

C13H20N2O2S — CID 133138539

IUPAC(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1csc(CN2C[C@H](C(=O)O)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C13H20N2O2S/c1-8(2)10-4-15(5-11(10)13(16)17)6-12-14-9(3)7-18-12/h7-8,10-11H,4-6H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyASSOTBJIWLTBRH-MNOVXSKESA-N
MW268.38 g/mol
LogP2.24
Rot. Bonds4

About (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid

(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (PubChem CID 133138539) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
PubChem CID133138539
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
SMILESCc1csc(CN2C[C@H](C(=O)O)[C@@H](C(C)C)C2)n1
InChIInChI=1S/C13H20N2O2S/c1-8(2)10-4-15(5-11(10)13(16)17)6-12-14-9(3)7-18-12/h7-8,10-11H,4-6H2,1-3H3,(H,16,17)/t10-,11+/m1/s1
InChIKeyASSOTBJIWLTBRH-MNOVXSKESA-N
XLogP2.24
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid with MolForge

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Related Compounds

(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72840691
(3S,4S)-1-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72931416
(3S,4R)-1-benzyl-4-propan-2-ylpyrrolidine-3-carboxylic acid;hydrochloride
CID 67998457
(3S,4S)-1-[(5-methylfuran-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72907448
(3S,4S)-1-[(3-ethyl-1,2,4-oxadiazol-5-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid
CID 72869683
(3S,4S)-1-[(4-tert-butyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120954615
(3S,4S)-1-[(2-ethyl-1,3-thiazol-4-yl)methyl]-4-methylpyrrolidine-3-carboxylic acid
CID 98534340
2-[(2,4-dimethylazetidin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 131132321
(3S,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-phenylpyrrolidin-3-amine;hydrochloride
CID 120769889
(3S,4S)-1-[(4-phenyl-1,3-thiazol-2-yl)methyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 122045436
6-[(4-methyl-1,3-thiazol-2-yl)methylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 54913406
2-[(3-bromopiperidin-1-yl)methyl]-4-methyl-1,3-thiazole
CID 80680098

Frequently Asked Questions

What is the IUPAC name of (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The IUPAC name of (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid (CID 133138539) is (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid.
What is the SMILES notation for (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The canonical SMILES for (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is Cc1csc(CN2C[C@H](C(=O)O)[C@@H](C(C)C)C2)n1.
What is the InChIKey of (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
The InChIKey is ASSOTBJIWLTBRH-MNOVXSKESA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-8(2)10-4-15(5-11(10)13(16)17)6-12-14-9(3)7-18-12/h7-8,10-11H,4-6H2,1-3H3,(H,16,17)/t10-,11+/m1/s1.
What are the key properties of (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid?
(3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-1-[(4-methyl-1,3-thiazol-2-yl)methyl]-4-propan-2-ylpyrrolidine-3-carboxylic acid is sourced from PubChem (CID 133138539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).