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

C17H27N3O3S — CID 51121856

IUPACtert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(C)c(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27N3O3S/c1-10-14(24-12(3)18-10)11(2)19-15(21)13-8-7-9-20(13)16(22)23-17(4,5)6/h11,13H,7-9H2,1-6H3,(H,19,21)
InChIKeySMQYQHNBAAYMGH-UHFFFAOYSA-N
MW353.49 g/mol
LogP3.34
Rot. Bonds3

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

tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (PubChem CID 51121856) has the molecular formula C17H27N3O3S and a molecular weight of 353.49 g/mol. Its IUPAC name is tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
PubChem CID51121856
Molecular FormulaC17H27N3O3S
Molecular Weight353.49 g/mol
Exact Mass353.18
IUPAC Nametert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate
SMILESCc1nc(C)c(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)s1
InChIInChI=1S/C17H27N3O3S/c1-10-14(24-12(3)18-10)11(2)19-15(21)13-8-7-9-20(13)16(22)23-17(4,5)6/h11,13H,7-9H2,1-6H3,(H,19,21)
InChIKeySMQYQHNBAAYMGH-UHFFFAOYSA-N
XLogP3.34
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.49
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate (CID 51121856) is tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is Cc1nc(C)c(C(C)NC(=O)C2CCCN2C(=O)OC(C)(C)C)s1.
What is the InChIKey of tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is SMQYQHNBAAYMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27N3O3S/c1-10-14(24-12(3)18-10)11(2)19-15(21)13-8-7-9-20(13)16(22)23-17(4,5)6/h11,13H,7-9H2,1-6H3,(H,19,21).
What are the key properties of tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate?
tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 353.49 g/mol, XLogP of 3.34, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(2,4-dimethyl-1,3-thiazol-5-yl)ethylcarbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 51121856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).