methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate

C16H18N4O3 — CID 96792294

IUPACmethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate
SMILESCC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1
InChIInChI=1S/C16H18N4O3/c1-4-13(15-18-10(2)23-20-15)19-14(16(21)22-3)12-7-5-6-11(8-12)9-17/h5-8,13-14,19H,4H2,1-3H3/t13-,14+/m1/s1
InChIKeyHNIZDCISBMLROX-KGLIPLIRSA-N
MW314.35 g/mol
LogP2.20
Rot. Bonds6

About methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate

methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate (PubChem CID 96792294) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate.

Molecular Properties

Compound Namemethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate
PubChem CID96792294
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Namemethyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate
SMILESCC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1
InChIInChI=1S/C16H18N4O3/c1-4-13(15-18-10(2)23-20-15)19-14(16(21)22-3)12-7-5-6-11(8-12)9-17/h5-8,13-14,19H,4H2,1-3H3/t13-,14+/m1/s1
InChIKeyHNIZDCISBMLROX-KGLIPLIRSA-N
XLogP2.20
TPSA101.04 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate?
The IUPAC name of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate (CID 96792294) is methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate.
What is the SMILES notation for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate?
The canonical SMILES for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate is CC[C@@H](N[C@H](C(=O)OC)c1cccc(C#N)c1)c1noc(C)n1.
What is the InChIKey of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate?
The InChIKey is HNIZDCISBMLROX-KGLIPLIRSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-4-13(15-18-10(2)23-20-15)19-14(16(21)22-3)12-7-5-6-11(8-12)9-17/h5-8,13-14,19H,4H2,1-3H3/t13-,14+/m1/s1.
What are the key properties of methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate?
methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate has a molecular weight of 314.35 g/mol, XLogP of 2.20, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-(3-cyanophenyl)-2-[[(1R)-1-(5-methyl-1,2,4-oxadiazol-3-yl)propyl]amino]acetate is sourced from PubChem (CID 96792294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).