methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

C12H17N3O3S — CID 168693081

IUPACmethyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1nnc(N2CC(C(=O)OC)CC2=O)s1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-9-13-14-12(19-9)15-7-8(6-10(15)16)11(17)18-2/h8H,3-7H2,1-2H3
InChIKeyOQMOHKZEDILFFX-UHFFFAOYSA-N
MW283.35 g/mol
LogP1.41
Rot. Bonds5

About methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate

methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (PubChem CID 168693081) has the molecular formula C12H17N3O3S and a molecular weight of 283.35 g/mol. Its IUPAC name is methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
PubChem CID168693081
Molecular FormulaC12H17N3O3S
Molecular Weight283.35 g/mol
Exact Mass283.10
IUPAC Namemethyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
SMILESCCCCc1nnc(N2CC(C(=O)OC)CC2=O)s1
InChIInChI=1S/C12H17N3O3S/c1-3-4-5-9-13-14-12(19-9)15-7-8(6-10(15)16)11(17)18-2/h8H,3-7H2,1-2H3
InChIKeyOQMOHKZEDILFFX-UHFFFAOYSA-N
XLogP1.41
TPSA72.39 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.35
LogP ≤ 51.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylate
CID 168692984
1-(5-butyl-1,3,4-thiadiazol-2-yl)-4-(hydroxymethyl)pyrrolidin-2-one
CID 168662078
methyl 1-(5-cyclopropyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate
CID 168695521
1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-sulfonamide
CID 168717006
4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidin-2-one
CID 155497205
5-oxo-1-(5-pentyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-sulfonyl fluoride
CID 168713672
N-(2-methyl-2-pyrrolidin-1-ylpropyl)-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 154823517
4-[5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carbonyl]piperazine-1-sulfonamide
CID 155509761
1-[5-(2-methylpropyl)-1,3,4-thiadiazol-2-yl]-5-oxopyrrolidine-3-carboxylic acid
CID 168690491
4-(3-hydroxyazetidine-1-carbonyl)-1-[5-(methoxymethyl)-1,3,4-thiadiazol-2-yl]pyrrolidin-2-one
CID 154821567
N-[[5-(2-methoxyethyl)-1,2,4-oxadiazol-3-yl]methyl]-5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)pyrrolidine-3-carboxamide
CID 155495295
5-oxo-1-(5-propyl-1,3,4-thiadiazol-2-yl)-N-(1H-1,2,4-triazol-5-ylmethyl)pyrrolidine-3-carboxamide
CID 155498369

Frequently Asked Questions

What is the IUPAC name of methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The IUPAC name of methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate (CID 168693081) is methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate.
What is the SMILES notation for methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The canonical SMILES for methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is CCCCc1nnc(N2CC(C(=O)OC)CC2=O)s1.
What is the InChIKey of methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
The InChIKey is OQMOHKZEDILFFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17N3O3S/c1-3-4-5-9-13-14-12(19-9)15-7-8(6-10(15)16)11(17)18-2/h8H,3-7H2,1-2H3.
What are the key properties of methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate?
methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate has a molecular weight of 283.35 g/mol, XLogP of 1.41, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(5-butyl-1,3,4-thiadiazol-2-yl)-5-oxopyrrolidine-3-carboxylate is sourced from PubChem (CID 168693081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).