tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate

C11H18N4O2S2 — CID 177246328

IUPACtert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2nnc(N)s2)C1
InChIInChI=1S/C11H18N4O2S2/c1-11(2,3)17-10(16)15-5-4-7(6-15)18-9-14-13-8(12)19-9/h7H,4-6H2,1-3H3,(H2,12,13)/t7-/m0/s1
InChIKeyBMUKZOGARONLKF-ZETCQYMHSA-N
MW302.43 g/mol
LogP2.22
Rot. Bonds2

About tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate (PubChem CID 177246328) has the molecular formula C11H18N4O2S2 and a molecular weight of 302.43 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
PubChem CID177246328
Molecular FormulaC11H18N4O2S2
Molecular Weight302.43 g/mol
Exact Mass302.09
IUPAC Nametert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](Sc2nnc(N)s2)C1
InChIInChI=1S/C11H18N4O2S2/c1-11(2,3)17-10(16)15-5-4-7(6-15)18-9-14-13-8(12)19-9/h7H,4-6H2,1-3H3,(H2,12,13)/t7-/m0/s1
InChIKeyBMUKZOGARONLKF-ZETCQYMHSA-N
XLogP2.22
TPSA81.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.43
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

tert-butyl 3-propan-2-ylsulfanylpyrrolidine-1-carboxylate
CID 130835342
tert-butyl 3-(5-chloropyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302737
tert-butyl 3-(6-chloropyridazin-3-yl)sulfanylpyrrolidine-1-carboxylate
CID 71302775
tert-butyl (3S)-3-acetylsulfanylpyrrolidine-1-carboxylate
CID 59560788
tert-butyl 3-[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanylmethyl]pyrrolidine-1-carboxylate
CID 56794395
tert-butyl 3-pyrimidin-2-ylsulfanylpiperidine-1-carboxylate
CID 71302839
tert-butyl (3S)-3-(4-chloro-5-methylpyrimidin-2-yl)sulfanylpyrrolidine-1-carboxylate
CID 71301793
tert-butyl 3-(2-aminoethylsulfanyl)pyrrolidine-1-carboxylate
CID 66564533
tert-butyl 3-[[2-[bis[(2-methylpropan-2-yl)oxycarbonyl]amino]-4-pyridinyl]sulfanyl]pyrrolidine-1-carboxylate
CID 142471486
tert-butyl (3R)-3-(6-aminopyridazin-3-yl)pyrrolidine-1-carboxylate
CID 163947882
tert-butyl 3-[carbamoyl(methyl)amino]pyrrolidine-1-carboxylate
CID 66758447
tert-butyl 4-aminosulfanylpiperidine-1-carboxylate
CID 135202849

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate (CID 177246328) is tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](Sc2nnc(N)s2)C1.
What is the InChIKey of tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
The InChIKey is BMUKZOGARONLKF-ZETCQYMHSA-N. The full InChI is InChI=1S/C11H18N4O2S2/c1-11(2,3)17-10(16)15-5-4-7(6-15)18-9-14-13-8(12)19-9/h7H,4-6H2,1-3H3,(H2,12,13)/t7-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate has a molecular weight of 302.43 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(5-amino-1,3,4-thiadiazol-2-yl)sulfanyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 177246328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).