1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

C13H18N2O3S — CID 119355020

IUPAC1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2CCC(C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S/c1-8(2)5-11-14-10(7-19-11)12(16)15-4-3-9(6-15)13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyJCFARIROOJETFH-UHFFFAOYSA-N
MW282.37 g/mol
LogP1.89
Rot. Bonds4

About 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid

1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (PubChem CID 119355020) has the molecular formula C13H18N2O3S and a molecular weight of 282.37 g/mol. Its IUPAC name is 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
PubChem CID119355020
Molecular FormulaC13H18N2O3S
Molecular Weight282.37 g/mol
Exact Mass282.10
IUPAC Name1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
SMILESCC(C)Cc1nc(C(=O)N2CCC(C(=O)O)C2)cs1
InChIInChI=1S/C13H18N2O3S/c1-8(2)5-11-14-10(7-19-11)12(16)15-4-3-9(6-15)13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18)
InChIKeyJCFARIROOJETFH-UHFFFAOYSA-N
XLogP1.89
TPSA70.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.37
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

5-methyl-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]piperidine-3-carboxylic acid
CID 122117781
[3-(2-methylpropoxy)pyrrolidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 136514652
(2R)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-2-carboxylic acid
CID 119371872
(3S,4S)-1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]-4-(trifluoromethyl)pyrrolidine-3-carboxylic acid
CID 120950781
(3R)-1-(2-propan-2-yl-1,3-thiazole-4-carbonyl)piperidine-3-carboxylic acid
CID 99638878
2-[methyl-[[(2S)-4-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]morpholin-2-yl]methyl]amino]acetic acid
CID 129475590
[4-(1H-imidazol-2-ylmethyl)piperidin-1-yl]-[2-(2-methylpropyl)-1,3-thiazol-4-yl]methanone
CID 132971390
1-[1-(3-methylbutyl)triazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 119354717
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(3-methylpyrrolidin-1-yl)methanone;hydrochloride
CID 120625539
1-[[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]carbamoyl]pyrrolidine-3-carboxylic acid
CID 106262196
[2-(2-aminoethyl)-1,3-thiazol-4-yl]-(4-propan-2-ylpiperidin-1-yl)methanone;hydrochloride
CID 120636454
(3S)-1-[2-(furan-3-yl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid
CID 124703697

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The IUPAC name of 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid (CID 119355020) is 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid.
What is the SMILES notation for 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The canonical SMILES for 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is CC(C)Cc1nc(C(=O)N2CCC(C(=O)O)C2)cs1.
What is the InChIKey of 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
The InChIKey is JCFARIROOJETFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O3S/c1-8(2)5-11-14-10(7-19-11)12(16)15-4-3-9(6-15)13(17)18/h7-9H,3-6H2,1-2H3,(H,17,18).
What are the key properties of 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid?
1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid has a molecular weight of 282.37 g/mol, XLogP of 1.89, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(2-methylpropyl)-1,3-thiazole-4-carbonyl]pyrrolidine-3-carboxylic acid is sourced from PubChem (CID 119355020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).