5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile

C28H32BN3O3 — CID 163293415

IUPAC5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESC=CC1CCN(Cc2cc(C#N)c3oc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4C)nc3c2)C1
InChIInChI=1S/C28H32BN3O3/c1-7-19-11-12-32(16-19)17-20-13-21(15-30)25-24(14-20)31-26(33-25)22-9-8-10-23(18(22)2)29-34-27(3,4)28(5,6)35-29/h7-10,13-14,19H,1,11-12,16-17H2,2-6H3
InChIKeyQGOLIOOYGKMXCV-UHFFFAOYSA-N
MW469.39 g/mol
LogP4.98
Rot. Bonds5

About 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile

5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile (PubChem CID 163293415) has the molecular formula C28H32BN3O3 and a molecular weight of 469.39 g/mol. Its IUPAC name is 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile.

Molecular Properties

Compound Name5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
PubChem CID163293415
Molecular FormulaC28H32BN3O3
Molecular Weight469.39 g/mol
Exact Mass469.25
IUPAC Name5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
SMILESC=CC1CCN(Cc2cc(C#N)c3oc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4C)nc3c2)C1
InChIInChI=1S/C28H32BN3O3/c1-7-19-11-12-32(16-19)17-20-13-21(15-30)25-24(14-20)31-26(33-25)22-9-8-10-23(18(22)2)29-34-27(3,4)28(5,6)35-29/h7-10,13-14,19H,1,11-12,16-17H2,2-6H3
InChIKeyQGOLIOOYGKMXCV-UHFFFAOYSA-N
XLogP4.98
TPSA71.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.39
LogP ≤ 54.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

5-ethenyl-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile
CID 165018588
(3R)-1-[[7-cyano-2-(3-ethenyl-2-methylphenyl)-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 170249089
tert-butyl 1-[[2-(3-bromo-2-methylphenyl)-7-cyano-1,3-benzoxazol-5-yl]methyl]piperidine-4-carboxylate
CID 163293886
2-(3-bromo-2-methylphenyl)-5-[(4-pentanoylpiperidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 163293899
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-(pyrido[3,4-b]pyrazin-5-ylamino)phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135148485
2-[2-methyl-3-[2-methyl-3-[[2-methyl-7-[(3-methylpyrrolidin-1-yl)methyl]pyrido[3,2-d]pyrimidin-4-yl]amino]phenyl]phenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 170040812
2-[2-methyl-3-[2-methyl-3-(4,4,5-trimethyl-6,7-dihydro-[1,3]thiazolo[5,4-c]pyridin-2-yl)phenyl]phenyl]-5-(pyrrolidin-1-ylmethyl)-1,3-benzoxazole-7-carbonitrile
CID 135176354
2-[3-[3-[5-[2-(4-hydroxypiperidin-1-yl)acetyl]-4,6-dihydropyrrolo[3,4-d][1,3]oxazol-2-yl]-2-methylphenyl]-2-methylphenyl]-5-[(3-methylpyrrolidin-1-yl)methyl]-1,3-benzoxazole-7-carbonitrile
CID 139338520
2-[2-methyl-3-[2-methyl-3-[[3-(methylaminomethyl)-1,7-naphthyridin-8-yl]amino]phenyl]phenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787370
2-[3-[3-[[3-[[(3S)-3-hydroxy-3-methylpyrrolidin-1-yl]methyl]-1,7-naphthyridin-8-yl]amino]-2-methylphenyl]-2-methylphenyl]-5-[[(3R)-3-methylpyrrolidin-1-yl]methyl]-1,3-benzoxazole-7-carbonitrile
CID 175787394
5-[(2-acetyl-2,6-diazaspiro[3.3]heptan-6-yl)methyl]-2-(3-bromo-2-methylphenyl)-1,3-benzoxazole-7-carbonitrile
CID 162516011
(3R)-1-[[7-cyano-2-[2-methyl-3-[2-methyl-3-[5-(2-pyrrolidin-1-ylacetyl)-4,6-dihydropyrrolo[3,4-d][1,3]thiazol-2-yl]phenyl]phenyl]-1,3-benzoxazol-5-yl]methyl]pyrrolidine-3-carboxylic acid
CID 135176865

Frequently Asked Questions

What is the IUPAC name of 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The IUPAC name of 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile (CID 163293415) is 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile.
What is the SMILES notation for 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The canonical SMILES for 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile is C=CC1CCN(Cc2cc(C#N)c3oc(-c4cccc(B5OC(C)(C)C(C)(C)O5)c4C)nc3c2)C1.
What is the InChIKey of 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
The InChIKey is QGOLIOOYGKMXCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32BN3O3/c1-7-19-11-12-32(16-19)17-20-13-21(15-30)25-24(14-20)31-26(33-25)22-9-8-10-23(18(22)2)29-34-27(3,4)28(5,6)35-29/h7-10,13-14,19H,1,11-12,16-17H2,2-6H3.
What are the key properties of 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile?
5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile has a molecular weight of 469.39 g/mol, XLogP of 4.98, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-ethenylpyrrolidin-1-yl)methyl]-2-[2-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole-7-carbonitrile is sourced from PubChem (CID 163293415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).