(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

C20H19N3O — CID 130454415

IUPAC(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCCc1cccc(-c2ccc3nc([C@@H]4CCCN4C#N)oc3c2)c1
InChIInChI=1S/C20H19N3O/c1-2-14-5-3-6-15(11-14)16-8-9-17-19(12-16)24-20(22-17)18-7-4-10-23(18)13-21/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3/t18-/m0/s1
InChIKeyYIIWMZZGGXBXGY-SFHVURJKSA-N
MW317.39 g/mol
LogP4.68
Rot. Bonds3

About (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile

(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (PubChem CID 130454415) has the molecular formula C20H19N3O and a molecular weight of 317.39 g/mol. Its IUPAC name is (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.

Molecular Properties

Compound Name(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
PubChem CID130454415
Molecular FormulaC20H19N3O
Molecular Weight317.39 g/mol
Exact Mass317.15
IUPAC Name(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile
SMILESCCc1cccc(-c2ccc3nc([C@@H]4CCCN4C#N)oc3c2)c1
InChIInChI=1S/C20H19N3O/c1-2-14-5-3-6-15(11-14)16-8-9-17-19(12-16)24-20(22-17)18-7-4-10-23(18)13-21/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3/t18-/m0/s1
InChIKeyYIIWMZZGGXBXGY-SFHVURJKSA-N
XLogP4.68
TPSA53.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.39
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The IUPAC name of (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile (CID 130454415) is (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile.
What is the SMILES notation for (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The canonical SMILES for (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is CCc1cccc(-c2ccc3nc([C@@H]4CCCN4C#N)oc3c2)c1.
What is the InChIKey of (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
The InChIKey is YIIWMZZGGXBXGY-SFHVURJKSA-N. The full InChI is InChI=1S/C20H19N3O/c1-2-14-5-3-6-15(11-14)16-8-9-17-19(12-16)24-20(22-17)18-7-4-10-23(18)13-21/h3,5-6,8-9,11-12,18H,2,4,7,10H2,1H3/t18-/m0/s1.
What are the key properties of (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile?
(2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile has a molecular weight of 317.39 g/mol, XLogP of 4.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[6-(3-ethylphenyl)-1,3-benzoxazol-2-yl]pyrrolidine-1-carbonitrile is sourced from PubChem (CID 130454415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).