tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate

C14H21N3O3S — CID 74260642

IUPACtert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H21N3O3S/c1-5-9-21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyRQRQATOMSFOOJN-UHFFFAOYSA-N
MW311.41 g/mol
LogP3.42
Rot. Bonds4

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

tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (PubChem CID 74260642) has the molecular formula C14H21N3O3S and a molecular weight of 311.41 g/mol. Its IUPAC name is tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
PubChem CID74260642
Molecular FormulaC14H21N3O3S
Molecular Weight311.41 g/mol
Exact Mass311.13
IUPAC Nametert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
SMILESC=CCSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1
InChIInChI=1S/C14H21N3O3S/c1-5-9-21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(2,3)4/h5,10H,1,6-9H2,2-4H3
InChIKeyRQRQATOMSFOOJN-UHFFFAOYSA-N
XLogP3.42
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.41
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 2-(5-propan-2-ylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 4554054
tert-butyl 2-[5-[(2,6-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3848785
tert-butyl (2S)-2-[5-[2-(2,6-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 667184
tert-butyl (2R)-2-[5-[(3-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 2044579
tert-butyl 2-[5-[(6-methyl-2,4-dioxo-1H-pyrimidin-5-yl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3785651
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl 2-[5-[2-(2,5-dimethylanilino)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 3851422
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 2-[5-(3-phenylphenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
CID 130454621
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468363
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate (CID 74260642) is tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is C=CCSc1nnc(C2CCCN2C(=O)OC(C)(C)C)o1.
What is the InChIKey of tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
The InChIKey is RQRQATOMSFOOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O3S/c1-5-9-21-12-16-15-11(19-12)10-7-6-8-17(10)13(18)20-14(2,3)4/h5,10H,1,6-9H2,2-4H3.
What are the key properties of tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate?
tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate has a molecular weight of 311.41 g/mol, XLogP of 3.42, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-(5-prop-2-enylsulfanyl-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 74260642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).