tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

C13H19BrN2O3 — CID 53468363

IUPACtert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CBr)o1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-6-4-5-10(16)11-15-8-9(7-14)18-11/h8,10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyNJTZXQMJKIJDCJ-JTQLQIEISA-N
MW331.21 g/mol
LogP3.64
Rot. Bonds2

About tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 53468363) has the molecular formula C13H19BrN2O3 and a molecular weight of 331.21 g/mol. Its IUPAC name is tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID53468363
Molecular FormulaC13H19BrN2O3
Molecular Weight331.21 g/mol
Exact Mass330.06
IUPAC Nametert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CBr)o1
InChIInChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-6-4-5-10(16)11-15-8-9(7-14)18-11/h8,10H,4-7H2,1-3H3/t10-/m0/s1
InChIKeyNJTZXQMJKIJDCJ-JTQLQIEISA-N
XLogP3.64
TPSA55.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.21
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2S)-2-[5-[[[(2S)-1-hydroxy-3-methylbutan-2-yl]amino]methyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 53468154
tert-butyl 5-bromo-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]imidazole-1-carboxylate
CID 58310114
tert-butyl (2S)-2-(5-amino-1,3,4-oxadiazol-2-yl)pyrrolidine-1-carboxylate
CID 97057062
tert-butyl 2-(5-amino-6-methoxy-3-pyridinyl)pyrrolidine-1-carboxylate
CID 115053100
5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylic acid
CID 10851449
tert-butyl (2S)-2-[5-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate
CID 59345142
tert-butyl (2R)-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]pyrrolidine-1-carboxylate
CID 101323143
tert-butyl (2S)-2-(2-sulfanylidene-3H-1,3,4-oxadiazol-5-yl)pyrrolidine-1-carboxylate
CID 6546584
methyl 5-methyl-2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-2-yl]-1,3-oxazole-4-carboxylate
CID 10542976
benzyl (2S)-2-(5-tert-butyl-1,3-oxazol-2-yl)pyrrolidine-1-carboxylate
CID 129126731
tert-butyl 2-(1H-pyrazol-4-yl)pyrrolidine-1-carboxylate
CID 122170287
tert-butyl 2-(5-iodo-1H-imidazol-2-yl)pyrrolidine-1-carboxylate
CID 58501743

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate (CID 53468363) is tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1ncc(CBr)o1.
What is the InChIKey of tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is NJTZXQMJKIJDCJ-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19BrN2O3/c1-13(2,3)19-12(17)16-6-4-5-10(16)11-15-8-9(7-14)18-11/h8,10H,4-7H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 331.21 g/mol, XLogP of 3.64, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[5-(bromomethyl)-1,3-oxazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 53468363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).