tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

C13H21N3O2S2 — CID 56794395

IUPACtert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1nnc(SCC2CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H21N3O2S2/c1-9-14-15-11(20-9)19-8-10-5-6-16(7-10)12(17)18-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeySTZYYHPBKWXCJX-UHFFFAOYSA-N
MW315.46 g/mol
LogP3.20
Rot. Bonds3

About tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate

tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (PubChem CID 56794395) has the molecular formula C13H21N3O2S2 and a molecular weight of 315.46 g/mol. Its IUPAC name is tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
PubChem CID56794395
Molecular FormulaC13H21N3O2S2
Molecular Weight315.46 g/mol
Exact Mass315.11
IUPAC Nametert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
SMILESCc1nnc(SCC2CCN(C(=O)OC(C)(C)C)C2)s1
InChIInChI=1S/C13H21N3O2S2/c1-9-14-15-11(20-9)19-8-10-5-6-16(7-10)12(17)18-13(2,3)4/h10H,5-8H2,1-4H3
InChIKeySTZYYHPBKWXCJX-UHFFFAOYSA-N
XLogP3.20
TPSA55.32 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.46
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(pyrimidin-2-ylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 97031953
tert-butyl (3R)-3-[(4-amino-6-methylpyrimidin-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 95633309
tert-butyl (3S)-3-(trifluoromethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 170742063
tert-butyl 3-[[2-(trifluoromethyl)phenyl]sulfanylmethyl]pyrrolidine-1-carboxylate
CID 169320002
tert-butyl (3S)-3-(2,2-dimethylpropyl)pyrrolidine-1-carboxylate
CID 164775419
tert-butyl 3-(2-aminoethylsulfanylmethyl)pyrrolidine-1-carboxylate
CID 66564538
tert-butyl (3R)-3-(2-amino-2-oxoethyl)pyrrolidine-1-carboxylate
CID 152550195
tert-butyl (3S)-3-(methoxymethyl)pyrrolidine-1-carboxylate
CID 86332594
tert-butyl 3-(cyclopropylmethyl)pyrrolidine-1-carboxylate
CID 167732516
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
CID 177246328
tert-butyl (3R)-3-[[(4,6-dimethylpyrimidin-2-yl)amino]methyl]pyrrolidine-1-carboxylate
CID 97176279
tert-butyl 3-(pyridin-4-ylsulfanylmethyl)piperidine-1-carboxylate
CID 71302837

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate (CID 56794395) is tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is Cc1nnc(SCC2CCN(C(=O)OC(C)(C)C)C2)s1.
What is the InChIKey of tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
The InChIKey is STZYYHPBKWXCJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O2S2/c1-9-14-15-11(20-9)19-8-10-5-6-16(7-10)12(17)18-13(2,3)4/h10H,5-8H2,1-4H3.
What are the key properties of tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate has a molecular weight of 315.46 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 56794395), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).