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

C19H26FN3O5S — CID 2012771

IUPACtert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C19H26FN3O5S/c1-12(2)10-15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-8-6-7-9-14(13)20/h6-9,12,15H,10-11H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyRNKFWCAPHMTJBF-HNNXBMFYSA-N
MW427.50 g/mol
LogP3.79
Rot. Bonds7

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

tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (PubChem CID 2012771) has the molecular formula C19H26FN3O5S and a molecular weight of 427.50 g/mol. Its IUPAC name is tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
PubChem CID2012771
Molecular FormulaC19H26FN3O5S
Molecular Weight427.50 g/mol
Exact Mass427.16
IUPAC Nametert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate
SMILESCC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2F)o1
InChIInChI=1S/C19H26FN3O5S/c1-12(2)10-15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-8-6-7-9-14(13)20/h6-9,12,15H,10-11H2,1-5H3,(H,21,24)/t15-/m0/s1
InChIKeyRNKFWCAPHMTJBF-HNNXBMFYSA-N
XLogP3.79
TPSA111.39 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.50
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The IUPAC name of tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate (CID 2012771) is tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate.
What is the SMILES notation for tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The canonical SMILES for tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is CC(C)C[C@H](NC(=O)OC(C)(C)C)c1nnc(S(=O)(=O)Cc2ccccc2F)o1.
What is the InChIKey of tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
The InChIKey is RNKFWCAPHMTJBF-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H26FN3O5S/c1-12(2)10-15(21-17(24)28-19(3,4)5)16-22-23-18(27-16)29(25,26)11-13-8-6-7-9-14(13)20/h6-9,12,15H,10-11H2,1-5H3,(H,21,24)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate?
tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate has a molecular weight of 427.50 g/mol, XLogP of 3.79, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(1S)-1-[5-[(2-fluorophenyl)methylsulfonyl]-1,3,4-oxadiazol-2-yl]-3-methylbutyl]carbamate is sourced from PubChem (CID 2012771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).