3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

C13H20N2O2S — CID 102784529

IUPAC3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCc1nc(CN2CCC(C)C2C(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-3-4-11-14-10(8-18-11)7-15-6-5-9(2)12(15)13(16)17/h8-9,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyCCSLDEMQXKUCTF-UHFFFAOYSA-N
MW268.38 g/mol
LogP2.39
Rot. Bonds5

About 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid

3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (PubChem CID 102784529) has the molecular formula C13H20N2O2S and a molecular weight of 268.38 g/mol. Its IUPAC name is 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.

Molecular Properties

Compound Name3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
PubChem CID102784529
Molecular FormulaC13H20N2O2S
Molecular Weight268.38 g/mol
Exact Mass268.12
IUPAC Name3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid
SMILESCCCc1nc(CN2CCC(C)C2C(=O)O)cs1
InChIInChI=1S/C13H20N2O2S/c1-3-4-11-14-10(8-18-11)7-15-6-5-9(2)12(15)13(16)17/h8-9,12H,3-7H2,1-2H3,(H,16,17)
InChIKeyCCSLDEMQXKUCTF-UHFFFAOYSA-N
XLogP2.39
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.38
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(2-acetamido-1,3-thiazol-4-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784130
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-3-carboxylic acid
CID 43440901
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidin-2-yl]propan-2-one
CID 79545913
3-methyl-1-[(6-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102785835
methyl 2-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-2-yl]acetate
CID 62027339
N,N-diethyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidine-4-carboxamide
CID 86870585
3-methyl-1-[(3-methylthiophen-2-yl)methyl]pyrrolidine-2-carboxylic acid
CID 102787300
1-[(2-propyl-1,3-thiazol-4-yl)methyl]piperidin-4-amine
CID 43556699
3-methyl-1-[(5-methyl-2-pyridinyl)methyl]pyrrolidine-2-carboxylic acid
CID 102786635
(2S,5S)-2,5-dimethyl-4-[(2-propyl-1,3-thiazol-4-yl)methyl]morpholine
CID 94066345
1-[(3-butyl-1,2,4-oxadiazol-5-yl)methyl]-3-methylpyrrolidine-2-carboxylic acid
CID 102784953
1-[1-[(2-propyl-1,3-thiazol-4-yl)methyl]azetidin-3-yl]triazole-4-carboxylic acid
CID 79311726

Frequently Asked Questions

What is the IUPAC name of 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The IUPAC name of 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid (CID 102784529) is 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid.
What is the SMILES notation for 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The canonical SMILES for 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is CCCc1nc(CN2CCC(C)C2C(=O)O)cs1.
What is the InChIKey of 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
The InChIKey is CCSLDEMQXKUCTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N2O2S/c1-3-4-11-14-10(8-18-11)7-15-6-5-9(2)12(15)13(16)17/h8-9,12H,3-7H2,1-2H3,(H,16,17).
What are the key properties of 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid?
3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid has a molecular weight of 268.38 g/mol, XLogP of 2.39, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-1-[(2-propyl-1,3-thiazol-4-yl)methyl]pyrrolidine-2-carboxylic acid is sourced from PubChem (CID 102784529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).