methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate

C8H11N3O2S — CID 105466730

IUPACmethyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCNC2)s1
InChIInChI=1S/C8H11N3O2S/c1-13-8(12)7-11-10-6(14-7)5-2-3-9-4-5/h5,9H,2-4H2,1H3
InChIKeyZOJJUZZBJARFRA-UHFFFAOYSA-N
MW213.26 g/mol
LogP0.40
Rot. Bonds2

About methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate

methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate (PubChem CID 105466730) has the molecular formula C8H11N3O2S and a molecular weight of 213.26 g/mol. Its IUPAC name is methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate
PubChem CID105466730
Molecular FormulaC8H11N3O2S
Molecular Weight213.26 g/mol
Exact Mass213.06
IUPAC Namemethyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate
SMILESCOC(=O)c1nnc(C2CCNC2)s1
InChIInChI=1S/C8H11N3O2S/c1-13-8(12)7-11-10-6(14-7)5-2-3-9-4-5/h5,9H,2-4H2,1H3
InChIKeyZOJJUZZBJARFRA-UHFFFAOYSA-N
XLogP0.40
TPSA64.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.26
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

5-piperidin-4-yl-1,3,4-thiadiazole-2-carboxylic acid
CID 83886040
2-cyclohexyl-5-pyrrolidin-3-yl-1,3,4-thiadiazole
CID 115042250
N-(5-piperidin-3-yl-1,3,4-thiadiazol-2-yl)acetamide
CID 82176640
4-methyl-2-pyrrolidin-3-yl-1,3-thiazole-5-carboxylic acid
CID 121199781
methyl 3-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]propanoate
CID 18969401
methyl 2-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]phenoxy]acetate
CID 15391223
2-(1-methylcyclobutyl)-5-pyrrolidin-3-yl-1,3,4-thiadiazole
CID 115034146
N-(3-chlorophenyl)-5-[(3R)-piperidin-3-yl]-1,3,4-thiadiazole-2-carboxamide
CID 94133475
2-[4-[(5-piperidin-4-yl-1,3,4-thiadiazole-2-carbonyl)amino]cyclohexyl]oxyacetic acid
CID 18969450
methyl 3,4-dimethoxy-5-pyrrolidin-3-ylbenzoate
CID 117417261
methyl 5-piperidin-3-yl-1,3,4-oxadiazole-2-carboxylate
CID 105464818
5-(fluoromethyl)-4-methyl-2-pyrrolidin-3-yl-1,3-thiazole
CID 84775884

Frequently Asked Questions

What is the IUPAC name of methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate?
The IUPAC name of methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate (CID 105466730) is methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate.
What is the SMILES notation for methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate?
The canonical SMILES for methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate is COC(=O)c1nnc(C2CCNC2)s1.
What is the InChIKey of methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate?
The InChIKey is ZOJJUZZBJARFRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2S/c1-13-8(12)7-11-10-6(14-7)5-2-3-9-4-5/h5,9H,2-4H2,1H3.
What are the key properties of methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate?
methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate has a molecular weight of 213.26 g/mol, XLogP of 0.40, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-pyrrolidin-3-yl-1,3,4-thiadiazole-2-carboxylate is sourced from PubChem (CID 105466730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).