3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile

C13H15N3O2 — CID 45100723

IUPAC3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-9(5-11-8-17-13(15)16-11)18-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,8H2,1H3,(H2,15,16)/t9-,11-/m0/s1
InChIKeyOGVZKCZCVVPKGN-ONGXEEELSA-N
MW245.28 g/mol
LogP1.43
Rot. Bonds4

About 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile

3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile (PubChem CID 45100723) has the molecular formula C13H15N3O2 and a molecular weight of 245.28 g/mol. Its IUPAC name is 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile.

Molecular Properties

Compound Name3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile
PubChem CID45100723
Molecular FormulaC13H15N3O2
Molecular Weight245.28 g/mol
Exact Mass245.12
IUPAC Name3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile
SMILESC[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(C#N)c1
InChIInChI=1S/C13H15N3O2/c1-9(5-11-8-17-13(15)16-11)18-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,8H2,1H3,(H2,15,16)/t9-,11-/m0/s1
InChIKeyOGVZKCZCVVPKGN-ONGXEEELSA-N
XLogP1.43
TPSA80.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile?
The IUPAC name of 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile (CID 45100723) is 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile.
What is the SMILES notation for 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile?
The canonical SMILES for 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile is C[C@@H](C[C@H]1COC(N)=N1)Oc1cccc(C#N)c1.
What is the InChIKey of 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile?
The InChIKey is OGVZKCZCVVPKGN-ONGXEEELSA-N. The full InChI is InChI=1S/C13H15N3O2/c1-9(5-11-8-17-13(15)16-11)18-12-4-2-3-10(6-12)7-14/h2-4,6,9,11H,5,8H2,1H3,(H2,15,16)/t9-,11-/m0/s1.
What are the key properties of 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile?
3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile has a molecular weight of 245.28 g/mol, XLogP of 1.43, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2S)-1-[(4S)-2-amino-4,5-dihydro-1,3-oxazol-4-yl]propan-2-yl]oxybenzonitrile is sourced from PubChem (CID 45100723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).