[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone

C19H18N2O2 — CID 22575651

IUPAC[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2onc3ccc(C(=O)N4CCCC4)cc23)cc1
InChIInChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)18-16-12-15(8-9-17(16)20-23-18)19(22)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyZCOPUUXFEPCKAI-UHFFFAOYSA-N
MW306.37 g/mol
LogP4.04
Rot. Bonds2

About [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone

[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone (PubChem CID 22575651) has the molecular formula C19H18N2O2 and a molecular weight of 306.37 g/mol. Its IUPAC name is [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
PubChem CID22575651
Molecular FormulaC19H18N2O2
Molecular Weight306.37 g/mol
Exact Mass306.14
IUPAC Name[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone
SMILESCc1ccc(-c2onc3ccc(C(=O)N4CCCC4)cc23)cc1
InChIInChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)18-16-12-15(8-9-17(16)20-23-18)19(22)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3
InChIKeyZCOPUUXFEPCKAI-UHFFFAOYSA-N
XLogP4.04
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.37
LogP ≤ 54.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

azetidin-1-yl-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 17488305
[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 38861430
3-(4-methylphenyl)-2,1-benzoxazole-5-carboxylic acid
CID 17015159
(3-phenyl-2,1-benzoxazol-5-yl)-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30739138
(4-cyclohexylpiperazin-1-yl)-[3-(4-fluorophenyl)-2,1-benzoxazol-5-yl]methanone
CID 46350563
[(3S,5S)-3,5-dimethylpiperidin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51923600
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 22575715
[4-(6-methylpyridazin-3-yl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 122341313
[4-(furan-2-carbonyl)piperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 9450440
[4-(4-methylpiperazin-1-yl)sulfonylpiperazin-1-yl]-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 55653019
(2,2-dimethylmorpholin-4-yl)-(3-phenyl-2,1-benzoxazol-5-yl)methanone
CID 51114484
[3-(4-chlorophenyl)-2,1-benzoxazol-5-yl]-[3-methyl-4-(3-methylphenyl)piperazin-1-yl]methanone
CID 22575697

Frequently Asked Questions

What is the IUPAC name of [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone (CID 22575651) is [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone is Cc1ccc(-c2onc3ccc(C(=O)N4CCCC4)cc23)cc1.
What is the InChIKey of [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone?
The InChIKey is ZCOPUUXFEPCKAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O2/c1-13-4-6-14(7-5-13)18-16-12-15(8-9-17(16)20-23-18)19(22)21-10-2-3-11-21/h4-9,12H,2-3,10-11H2,1H3.
What are the key properties of [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone?
[3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone has a molecular weight of 306.37 g/mol, XLogP of 4.04, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-methylphenyl)-2,1-benzoxazol-5-yl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 22575651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).