tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

C29H39BrN4O5Si — CID 58516257

IUPACtert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ncc(-c3cccc(C(=O)CBr)c3)o2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C29H39BrN4O5Si/c1-29(2,3)39-28(36)34-12-8-11-23(34)26-32-22(18-33(26)19-37-13-14-40(4,5)6)27-31-17-25(38-27)21-10-7-9-20(15-21)24(35)16-30/h7,9-10,15,17-18,23H,8,11-14,16,19H2,1-6H3/t23-/m0/s1
InChIKeyCUASOWSNZZFGPZ-QHCPKHFHSA-N
MW631.64 g/mol
LogP7.17
Rot. Bonds10

About tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58516257) has the molecular formula C29H39BrN4O5Si and a molecular weight of 631.64 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58516257
Molecular FormulaC29H39BrN4O5Si
Molecular Weight631.64 g/mol
Exact Mass630.19
IUPAC Nametert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ncc(-c3cccc(C(=O)CBr)c3)o2)cn1COCC[Si](C)(C)C
InChIInChI=1S/C29H39BrN4O5Si/c1-29(2,3)39-28(36)34-12-8-11-23(34)26-32-22(18-33(26)19-37-13-14-40(4,5)6)27-31-17-25(38-27)21-10-7-9-20(15-21)24(35)16-30/h7,9-10,15,17-18,23H,8,11-14,16,19H2,1-6H3/t23-/m0/s1
InChIKeyCUASOWSNZZFGPZ-QHCPKHFHSA-N
XLogP7.17
TPSA99.69 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500631.64
LogP ≤ 57.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate (CID 58516257) is tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2ncc(-c3cccc(C(=O)CBr)c3)o2)cn1COCC[Si](C)(C)C.
What is the InChIKey of tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is CUASOWSNZZFGPZ-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H39BrN4O5Si/c1-29(2,3)39-28(36)34-12-8-11-23(34)26-32-22(18-33(26)19-37-13-14-40(4,5)6)27-31-17-25(38-27)21-10-7-9-20(15-21)24(35)16-30/h7,9-10,15,17-18,23H,8,11-14,16,19H2,1-6H3/t23-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 631.64 g/mol, XLogP of 7.17, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-[5-[3-(2-bromoacetyl)phenyl]-1,3-oxazol-2-yl]-1-(2-trimethylsilylethoxymethyl)imidazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58516257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).