4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid

C14H21N3O3S — CID 69476047

IUPAC4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)N2CCC(N)C2)c(C(=O)O)s1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)13-16-9(11(21-13)12(19)20)6-10(18)17-5-4-8(15)7-17/h8H,4-7,15H2,1-3H3,(H,19,20)
InChIKeyUCXSGAIKNKIBGO-UHFFFAOYSA-N
MW311.41 g/mol
LogP1.24
Rot. Bonds3

About 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid

4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid (PubChem CID 69476047) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid.

Molecular Properties

Compound Name4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid
PubChem CID69476047
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Name4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid
SMILESCC(C)(C)c1nc(CC(=O)N2CCC(N)C2)c(C(=O)O)s1
InChIInChI=1S/C14H21N3O3S/c1-14(2,3)13-16-9(11(21-13)12(19)20)6-10(18)17-5-4-8(15)7-17/h8H,4-7,15H2,1-3H3,(H,19,20)
InChIKeyUCXSGAIKNKIBGO-UHFFFAOYSA-N
XLogP1.24
TPSA96.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The IUPAC name of 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid (CID 69476047) is 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid.
What is the SMILES notation for 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The canonical SMILES for 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid is CC(C)(C)c1nc(CC(=O)N2CCC(N)C2)c(C(=O)O)s1.
What is the InChIKey of 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid?
The InChIKey is UCXSGAIKNKIBGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-14(2,3)13-16-9(11(21-13)12(19)20)6-10(18)17-5-4-8(15)7-17/h8H,4-7,15H2,1-3H3,(H,19,20).
What are the key properties of 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid?
4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid has a molecular weight of 311.41 g/mol, XLogP of 1.24, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(3-aminopyrrolidin-1-yl)-2-oxoethyl]-2-tert-butyl-1,3-thiazole-5-carboxylic acid is sourced from PubChem (CID 69476047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).