tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

C14H23N3O3S — CID 4554054

IUPACtert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)Sc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H23N3O3S/c1-9(2)21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyLJFHLPSWVZIZSH-UHFFFAOYSA-N
MW313.42 g/mol
LogP3.64
Rot. Bonds3

About tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 4554054) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID4554054
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Nametert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESCC(C)Sc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H23N3O3S/c1-9(2)21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(3,4)5/h9-10H,6-8H2,1-5H3
InChIKeyLJFHLPSWVZIZSH-UHFFFAOYSA-N
XLogP3.64
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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CID 97057062
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CID 2044579
tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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tert-butyl 2-[5-[2-(2-ethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3780880
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 6546584
tert-butyl 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CID 4554054) is tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is CC(C)Sc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is LJFHLPSWVZIZSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-9(2)21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(3,4)5/h9-10H,6-8H2,1-5H3.
What are the key properties of tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 313.42 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 4554054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).