tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

C19H26ClN3O5S — CID 51554565

IUPACtert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H26ClN3O5S/c1-6-12(2)15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-7-9-14(20)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,21,24)/t12-,15-/m1/s1
InChIKeyLLHRRPHUOXFYAZ-IUODEOHRSA-N
MW443.95 g/mol
LogP4.31
Rot. Bonds7

About tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate

tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (PubChem CID 51554565) has the molecular formula C19H26ClN3O5S and a molecular weight of 443.95 g/mol. Its IUPAC name is tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
PubChem CID51554565
Molecular FormulaC19H26ClN3O5S
Molecular Weight443.95 g/mol
Exact Mass443.13
IUPAC Nametert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
SMILESCC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1
InChIInChI=1S/C19H26ClN3O5S/c1-6-12(2)15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-7-9-14(20)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,21,24)/t12-,15-/m1/s1
InChIKeyLLHRRPHUOXFYAZ-IUODEOHRSA-N
XLogP4.31
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.95
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate with MolForge

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Related Compounds

tert-butyl N-[(1S,2S)-2-methyl-1-[5-[(3-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 51436273
tert-butyl N-[(1R,2R)-1-[5-[(2-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 51554579
tert-butyl N-[(1S,2R)-1-[5-[(3-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 2027582
tert-butyl N-[(1R,2R)-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92507849
tert-butyl N-[(1S)-1-[5-[(2,5-dimethylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylpropyl]carbamate
CID 2004830
tert-butyl N-[(1R,2R)-1-[5-[(3,4-dichlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 92508634
tert-butyl N-[1-[5-[(3,4-dichlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-phenylethyl]carbamate
CID 3750209
tert-butyl N-[(1S,2S)-1-[5-[(4-fluorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 9125174
tert-butyl N-[1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate
CID 3762551
tert-butyl N-[1-[5-(aminomethyl)-1,3,4-oxadiazol-2-yl]-2-(4-chlorophenyl)ethyl]carbamate
CID 175124964
tert-butyl N-[3-methyl-1-[5-[(2-methylphenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]butyl]carbamate
CID 3620129
methyl 2-[[5-[(1S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonylamino]butyl]-1,3,4-oxadiazol-2-yl]sulfanyl]acetate
CID 22694244

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate (CID 51554565) is tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is CC[C@@H](C)[C@@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccc(Cl)cc2)o1.
What is the InChIKey of tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?
The InChIKey is LLHRRPHUOXFYAZ-IUODEOHRSA-N. The full InChI is InChI=1S/C19H26ClN3O5S/c1-6-12(2)15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-7-9-14(20)10-8-13/h7-10,12,15H,6,11H2,1-5H3,(H,21,24)/t12-,15-/m1/s1.
What are the key properties of tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate?
tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate has a molecular weight of 443.95 g/mol, XLogP of 4.31, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1R,2R)-1-[5-[(4-chlorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-2-methylbutyl]carbamate is sourced from PubChem (CID 51554565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).