ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate

C14H23N3O2S — CID 133387249

IUPACethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nnc(C(C)(C)C)s2)C1
InChIInChI=1S/C14H23N3O2S/c1-6-19-11(18)14(5)7-8-17(9-14)12-16-15-10(20-12)13(2,3)4/h6-9H2,1-5H3
InChIKeyDWIUMHYXOWVNPS-UHFFFAOYSA-N
MW297.42 g/mol
LogP2.62
Rot. Bonds3

About ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate

ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate (PubChem CID 133387249) has the molecular formula C14H23N3O2S and a molecular weight of 297.42 g/mol. Its IUPAC name is ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate
PubChem CID133387249
Molecular FormulaC14H23N3O2S
Molecular Weight297.42 g/mol
Exact Mass297.15
IUPAC Nameethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate
SMILESCCOC(=O)C1(C)CCN(c2nnc(C(C)(C)C)s2)C1
InChIInChI=1S/C14H23N3O2S/c1-6-19-11(18)14(5)7-8-17(9-14)12-16-15-10(20-12)13(2,3)4/h6-9H2,1-5H3
InChIKeyDWIUMHYXOWVNPS-UHFFFAOYSA-N
XLogP2.62
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.42
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl 3-methyl-1-[5-(trifluoromethyl)-1,3-benzothiazol-2-yl]pyrrolidine-3-carboxylate
CID 133387200
ethyl 3-methyl-1-[6-(phenylcarbamoyl)pyridazin-3-yl]pyrrolidine-3-carboxylate
CID 133387197
ethyl 3-methyl-1-(3-methylquinolin-2-yl)pyrrolidine-3-carboxylate
CID 133387250
1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)piperidine-4-carboxamide
CID 133366067
ethyl 1-(6-chloro-5-ethyl-2-methylpyrimidin-4-yl)-3-methylpyrrolidine-3-carboxylate
CID 133387283
ethyl 2-[[3-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-4-methyl-2-oxoimidazolidin-4-yl]amino]acetate
CID 70472657
ethyl 3-methyl-1-phenylazetidine-3-carboxylate
CID 134994378
3-methyl-1-[5-(1,2-oxazol-3-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-3-carboxylic acid
CID 122052613
ethyl 1-(2-chloro-4-nitrophenyl)-3-methylpyrrolidine-3-carboxylate
CID 133387086
ethyl 3-methyl-1-[2-pyridin-4-yl-6-(trifluoromethyl)pyrimidin-4-yl]pyrrolidine-3-carboxylate
CID 133387279
1-(5-chloro-1,3,4-thiadiazol-2-yl)-4-methylpiperidine-4-carboxylic acid
CID 167902375
4-propyl-1-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]piperidine-4-carboxylic acid
CID 114449365

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate?
The IUPAC name of ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate (CID 133387249) is ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate.
What is the SMILES notation for ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate?
The canonical SMILES for ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate is CCOC(=O)C1(C)CCN(c2nnc(C(C)(C)C)s2)C1.
What is the InChIKey of ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate?
The InChIKey is DWIUMHYXOWVNPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O2S/c1-6-19-11(18)14(5)7-8-17(9-14)12-16-15-10(20-12)13(2,3)4/h6-9H2,1-5H3.
What are the key properties of ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate?
ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate has a molecular weight of 297.42 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-tert-butyl-1,3,4-thiadiazol-2-yl)-3-methylpyrrolidine-3-carboxylate is sourced from PubChem (CID 133387249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).