tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate

C19H21BrN2O4 — CID 90316307

IUPACtert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)25-18(24)15-5-4-10-22(15)17(23)16-11-14(21-26-16)12-6-8-13(20)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyJBZLREFHORJTBV-OAHLLOKOSA-N
MW421.29 g/mol
LogP4.05
Rot. Bonds3

About tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate

tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate (PubChem CID 90316307) has the molecular formula C19H21BrN2O4 and a molecular weight of 421.29 g/mol. Its IUPAC name is tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
PubChem CID90316307
Molecular FormulaC19H21BrN2O4
Molecular Weight421.29 g/mol
Exact Mass420.07
IUPAC Nametert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
SMILESCC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)no1
InChIInChI=1S/C19H21BrN2O4/c1-19(2,3)25-18(24)15-5-4-10-22(15)17(23)16-11-14(21-26-16)12-6-8-13(20)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1
InChIKeyJBZLREFHORJTBV-OAHLLOKOSA-N
XLogP4.05
TPSA72.64 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.29
LogP ≤ 54.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (2R)-1-(furan-2-carbonyl)pyrrolidine-2-carboxylate
CID 81002523
1-(3-phenyl-1,2-oxazole-5-carbonyl)piperidine-2-carboxylic acid
CID 119176237
tert-butyl (2R)-1-(2,5-dibromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 103774540
tert-butyl (2R)-1-(5-bromothiophene-3-carbonyl)pyrrolidine-2-carboxylate
CID 81003019
tert-butyl (2R)-1-benzoylpyrrolidine-2-carboxylate
CID 81002194
tert-butyl (2S)-1-benzoylpyrrolidine-2-carboxylate
CID 81004052
methyl 1-[3-[4-[(2-fluorophenyl)carbamoylamino]phenyl]-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate
CID 67353310
tert-butyl (2S)-1-(5-bromo-4-methylthiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 80998890
tert-butyl (2R)-1-(4-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535890
[3-(4-methoxyphenyl)-1,2-oxazol-5-yl]-[(2S)-2-(2-methylphenyl)pyrrolidin-1-yl]methanone
CID 51612927
tert-butyl (2S)-1-(1H-pyrazole-5-carbonyl)pyrrolidine-2-carboxylate
CID 81004208
tert-butyl (2R)-1-(3-hydroxybenzoyl)pyrrolidine-2-carboxylate
CID 115535883

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate?
The IUPAC name of tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate (CID 90316307) is tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate?
The canonical SMILES for tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate is CC(C)(C)OC(=O)[C@H]1CCCN1C(=O)c1cc(-c2ccc(Br)cc2)no1.
What is the InChIKey of tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate?
The InChIKey is JBZLREFHORJTBV-OAHLLOKOSA-N. The full InChI is InChI=1S/C19H21BrN2O4/c1-19(2,3)25-18(24)15-5-4-10-22(15)17(23)16-11-14(21-26-16)12-6-8-13(20)9-7-12/h6-9,11,15H,4-5,10H2,1-3H3/t15-/m1/s1.
What are the key properties of tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate?
tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate has a molecular weight of 421.29 g/mol, XLogP of 4.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-1-[3-(4-bromophenyl)-1,2-oxazole-5-carbonyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 90316307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).