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

C16H24N2O3S — CID 107092053

IUPACtert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CC(=O)C2CCN(C(=O)OC(C)(C)C)C2)sc1C
InChIInChI=1S/C16H24N2O3S/c1-10-11(2)22-14(17-10)8-13(19)12-6-7-18(9-12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeyYUPJEJLZYNXXQQ-UHFFFAOYSA-N
MW324.45 g/mol
LogP3.13
Rot. Bonds3

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

tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate (PubChem CID 107092053) has the molecular formula C16H24N2O3S and a molecular weight of 324.45 g/mol. Its IUPAC name is tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
PubChem CID107092053
Molecular FormulaC16H24N2O3S
Molecular Weight324.45 g/mol
Exact Mass324.15
IUPAC Nametert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate
SMILESCc1nc(CC(=O)C2CCN(C(=O)OC(C)(C)C)C2)sc1C
InChIInChI=1S/C16H24N2O3S/c1-10-11(2)22-14(17-10)8-13(19)12-6-7-18(9-12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3
InChIKeyYUPJEJLZYNXXQQ-UHFFFAOYSA-N
XLogP3.13
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 ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl 3-[2-(2-methylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091890
tert-butyl (3S)-3-(3-methylbut-3-enoyl)pyrrolidine-1-carboxylate
CID 165467177
tert-butyl 3-[2-(2,5-dimethylphenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091898
tert-butyl (3S)-3-pent-4-enoylpyrrolidine-1-carboxylate
CID 165468774
tert-butyl 3-(2-pyridin-3-ylacetyl)pyrrolidine-1-carboxylate
CID 107092081
tert-butyl (3R)-3-oxaldehydoylpyrrolidine-1-carboxylate
CID 171085787
tert-butyl 3-[2-(3-bromophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091887
tert-butyl 3-[(3,6-dimethylpyrazin-2-yl)methyl]pyrrolidine-1-carboxylate
CID 135135282
tert-butyl 3-[2-(2-bromo-5-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107091938
1-(4-butylcyclohexyl)-2-(4,5-dimethyl-1,3-thiazol-2-yl)ethanone
CID 115789354
tert-butyl 3-[2-(3-chloro-4-fluorophenyl)acetyl]pyrrolidine-1-carboxylate
CID 107092124
tert-butyl 3-[(5-formyl-1,3-thiazol-2-yl)carbamoyl]pyrrolidine-1-carboxylate
CID 118980438

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate (CID 107092053) is tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate is Cc1nc(CC(=O)C2CCN(C(=O)OC(C)(C)C)C2)sc1C.
What is the InChIKey of tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate?
The InChIKey is YUPJEJLZYNXXQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24N2O3S/c1-10-11(2)22-14(17-10)8-13(19)12-6-7-18(9-12)15(20)21-16(3,4)5/h12H,6-9H2,1-5H3.
What are the key properties of tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate has a molecular weight of 324.45 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[2-(4,5-dimethyl-1,3-thiazol-2-yl)acetyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 107092053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).