tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

C18H21BrN2O3 — CID 141280110

IUPACtert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2Br)co1
InChIInChI=1S/C18H21BrN2O3/c1-18(2,3)24-17(22)21-10-6-9-15(21)16-20-14(11-23-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3
InChIKeyBJIVONYEJQZSQG-UHFFFAOYSA-N
MW393.28 g/mol
LogP5.18
Rot. Bonds2

About tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 141280110) has the molecular formula C18H21BrN2O3 and a molecular weight of 393.28 g/mol. Its IUPAC name is tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID141280110
Molecular FormulaC18H21BrN2O3
Molecular Weight393.28 g/mol
Exact Mass392.07
IUPAC Nametert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2Br)co1
InChIInChI=1S/C18H21BrN2O3/c1-18(2,3)24-17(22)21-10-6-9-15(21)16-20-14(11-23-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3
InChIKeyBJIVONYEJQZSQG-UHFFFAOYSA-N
XLogP5.18
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.28
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

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CID 67517415
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CID 69255350
tert-butyl (2S)-2-[3-(2-phenylethyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
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tert-butyl (2S)-2-phenylpyrrolidine-1-carboxylate
CID 10999368
tert-butyl (2R)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041835
tert-butyl (2S)-2-[3-(4-methylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboxylate
CID 98041834
tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 2-(2-methylphenyl)pyrrolidine-1-carboxylate;ethane
CID 144843357
2-[4-[(2R)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]phenyl]benzoic acid
CID 124964523
tert-butyl (2S)-2-(2-pyridin-4-ylphenyl)pyrrolidine-1-carboxylate
CID 164551558
tert-butyl (2S)-2-[3-(1-phenylethyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboxylate
CID 166545212
tert-butyl 2-[5-(3-bromophenyl)-1,3,4-oxadiazol-2-yl]pyrrolidine-1-carboxylate
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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (CID 141280110) is tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCCC1c1nc(-c2ccccc2Br)co1.
What is the InChIKey of tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is BJIVONYEJQZSQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21BrN2O3/c1-18(2,3)24-17(22)21-10-6-9-15(21)16-20-14(11-23-16)12-7-4-5-8-13(12)19/h4-5,7-8,11,15H,6,9-10H2,1-3H3.
What are the key properties of tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 393.28 g/mol, XLogP of 5.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-(2-bromophenyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 141280110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).