[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone

C20H20BrN3O3 — CID 92877742

IUPAC[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C20H20BrN3O3/c1-3-17-19(12(2)22-26-17)16-5-4-10-24(16)20(25)15-11-18(27-23-15)13-6-8-14(21)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyHHYFHCGYSNYBCT-INIZCTEOSA-N
MW430.30 g/mol
LogP4.94
Rot. Bonds4

About [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone

[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone (PubChem CID 92877742) has the molecular formula C20H20BrN3O3 and a molecular weight of 430.30 g/mol. Its IUPAC name is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone.

Molecular Properties

Compound Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
PubChem CID92877742
Molecular FormulaC20H20BrN3O3
Molecular Weight430.30 g/mol
Exact Mass429.07
IUPAC Name[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
SMILESCCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1
InChIInChI=1S/C20H20BrN3O3/c1-3-17-19(12(2)22-26-17)16-5-4-10-24(16)20(25)15-11-18(27-23-15)13-6-8-14(21)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t16-/m0/s1
InChIKeyHHYFHCGYSNYBCT-INIZCTEOSA-N
XLogP4.94
TPSA72.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.30
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[5-(2-chlorophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92893801
[2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(5-propan-2-yl-1,2-oxazol-3-yl)methanone
CID 50809164
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(2-ethylpyrazol-3-yl)pyrrolidin-1-yl]methanone
CID 92901991
[(2S)-2-(3,5-dimethyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 92893531
N-(4-bromophenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 50808695
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-(2-ethylpiperidin-1-yl)methanone
CID 17252757
N-(4-bromo-2-fluorophenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 50808694
(2S)-N-(4-bromo-2-fluorophenyl)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidine-1-carboxamide
CID 92732732
[2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]-(2-ethylpyrazol-3-yl)methanone
CID 50809106
[(2S)-2-(3-ethyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]-[5-(4-fluorophenyl)-1,2-oxazol-3-yl]methanone
CID 92893649
(2-chloro-6-fluorophenyl)-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone
CID 92877766
2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)-N-phenylpyrrolidine-1-carboxamide
CID 50808840

Frequently Asked Questions

What is the IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone?
The IUPAC name of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone (CID 92877742) is [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone.
What is the SMILES notation for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone?
The canonical SMILES for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone is CCc1onc(C)c1[C@@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)on1.
What is the InChIKey of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone?
The InChIKey is HHYFHCGYSNYBCT-INIZCTEOSA-N. The full InChI is InChI=1S/C20H20BrN3O3/c1-3-17-19(12(2)22-26-17)16-5-4-10-24(16)20(25)15-11-18(27-23-15)13-6-8-14(21)9-7-13/h6-9,11,16H,3-5,10H2,1-2H3/t16-/m0/s1.
What are the key properties of [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone?
[5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone has a molecular weight of 430.30 g/mol, XLogP of 4.94, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-bromophenyl)-1,2-oxazol-3-yl]-[(2S)-2-(5-ethyl-3-methyl-1,2-oxazol-4-yl)pyrrolidin-1-yl]methanone is sourced from PubChem (CID 92877742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).