tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

C16H27N3O3S — CID 663264

IUPACtert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C16H27N3O3S/c1-10(2)8-9-23-15-19-18-13(21-15)12(11(3)4)17-14(20)22-16(5,6)7/h8,11-12H,9H2,1-7H3,(H,17,20)/t12-/m0/s1
InChIKeyDDTPGTWKFAPXJW-LBPRGKRZSA-N
MW341.48 g/mol
LogP4.35
Rot. Bonds6

About tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate

tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (PubChem CID 663264) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
PubChem CID663264
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Nametert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate
SMILESCC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1
InChIInChI=1S/C16H27N3O3S/c1-10(2)8-9-23-15-19-18-13(21-15)12(11(3)4)17-14(20)22-16(5,6)7/h8,11-12H,9H2,1-7H3,(H,17,20)/t12-/m0/s1
InChIKeyDDTPGTWKFAPXJW-LBPRGKRZSA-N
XLogP4.35
TPSA77.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate (CID 663264) is tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is CC(C)=CCSc1nnc([C@@H](NC(=O)OC(C)(C)C)C(C)C)o1.
What is the InChIKey of tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
The InChIKey is DDTPGTWKFAPXJW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-10(2)8-9-23-15-19-18-13(21-15)12(11(3)4)17-14(20)22-16(5,6)7/h8,11-12H,9H2,1-7H3,(H,17,20)/t12-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate?
tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate has a molecular weight of 341.48 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-2-methyl-1-[5-(3-methylbut-2-enylsulfanyl)-1,3,4-oxadiazol-2-yl]propyl]carbamate is sourced from PubChem (CID 663264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).