5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

C13H16FN3O2 — CID 138535888

IUPAC5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c(C(C)[C@H](N)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C13H16FN3O2/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12/h4-5,8,11H,15H2,1-3H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyJBZHICSZTXDNNE-LYNSQETBSA-N
MW265.29 g/mol
LogP1.92
Rot. Bonds3

About 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one

5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (PubChem CID 138535888) has the molecular formula C13H16FN3O2 and a molecular weight of 265.29 g/mol. Its IUPAC name is 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.

Molecular Properties

Compound Name5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
PubChem CID138535888
Molecular FormulaC13H16FN3O2
Molecular Weight265.29 g/mol
Exact Mass265.12
IUPAC Name5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one
SMILESCc1ccc(F)c(C(C)[C@H](N)c2n[nH]c(=O)o2)c1C
InChIInChI=1S/C13H16FN3O2/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12/h4-5,8,11H,15H2,1-3H3,(H,17,18)/t8?,11-/m0/s1
InChIKeyJBZHICSZTXDNNE-LYNSQETBSA-N
XLogP1.92
TPSA84.91 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.29
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The IUPAC name of 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one (CID 138535888) is 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one.
What is the SMILES notation for 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The canonical SMILES for 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is Cc1ccc(F)c(C(C)[C@H](N)c2n[nH]c(=O)o2)c1C.
What is the InChIKey of 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
The InChIKey is JBZHICSZTXDNNE-LYNSQETBSA-N. The full InChI is InChI=1S/C13H16FN3O2/c1-6-4-5-9(14)10(7(6)2)8(3)11(15)12-16-17-13(18)19-12/h4-5,8,11H,15H2,1-3H3,(H,17,18)/t8?,11-/m0/s1.
What are the key properties of 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one?
5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one has a molecular weight of 265.29 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1S)-1-amino-2-(6-fluoro-2,3-dimethylphenyl)propyl]-3H-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 138535888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).