tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

C16H24N2O3S — CID 103724063

IUPACtert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1nc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H24N2O3S/c1-10-14(17-11(2)22-10)13(19)9-12-7-6-8-18(12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeyDQLLOKDZWWSQLL-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.73
Rot. Bonds3

About tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate

tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (PubChem CID 103724063) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
PubChem CID103724063
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate
SMILESCc1nc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)s1
InChIInChI=1S/C16H24N2O3S/c1-10-14(17-11(2)22-10)13(19)9-12-7-6-8-18(12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeyDQLLOKDZWWSQLL-UHFFFAOYSA-N
XLogP3.73
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.45
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate (CID 103724063) is tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is Cc1nc(C(=O)CC2CCCN2C(=O)OC(C)(C)C)c(C)s1.
What is the InChIKey of tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
The InChIKey is DQLLOKDZWWSQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-10-14(17-11(2)22-10)13(19)9-12-7-6-8-18(12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 3.73, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(2,5-dimethyl-1,3-thiazol-4-yl)-2-oxoethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 103724063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).