(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide

C16H16N4O2 — CID 135205100

IUPAC(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H16N4O2/c1-19(16(21)14-8-5-9-20(14)11-17)15-10-13(18-22-15)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3/t14-/m0/s1
InChIKeyLRPSPLJSJDKUIB-AWEZNQCLSA-N
MW296.33 g/mol
LogP2.25
Rot. Bonds3

About (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide

(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide (PubChem CID 135205100) has the molecular formula C16H16N4O2 and a molecular weight of 296.33 g/mol. Its IUPAC name is (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide.

Molecular Properties

Compound Name(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide
PubChem CID135205100
Molecular FormulaC16H16N4O2
Molecular Weight296.33 g/mol
Exact Mass296.13
IUPAC Name(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide
SMILESCN(C(=O)[C@@H]1CCCN1C#N)c1cc(-c2ccccc2)no1
InChIInChI=1S/C16H16N4O2/c1-19(16(21)14-8-5-9-20(14)11-17)15-10-13(18-22-15)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3/t14-/m0/s1
InChIKeyLRPSPLJSJDKUIB-AWEZNQCLSA-N
XLogP2.25
TPSA73.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide?
The IUPAC name of (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide (CID 135205100) is (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide.
What is the SMILES notation for (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide?
The canonical SMILES for (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide is CN(C(=O)[C@@H]1CCCN1C#N)c1cc(-c2ccccc2)no1.
What is the InChIKey of (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide?
The InChIKey is LRPSPLJSJDKUIB-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H16N4O2/c1-19(16(21)14-8-5-9-20(14)11-17)15-10-13(18-22-15)12-6-3-2-4-7-12/h2-4,6-7,10,14H,5,8-9H2,1H3/t14-/m0/s1.
What are the key properties of (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide?
(2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide has a molecular weight of 296.33 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-cyano-N-methyl-N-(3-phenyl-1,2-oxazol-5-yl)pyrrolidine-2-carboxamide is sourced from PubChem (CID 135205100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).