2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

C15H19BrN2O5S — CID 58426962

IUPAC2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ncc(Br)s1
InChIInChI=1S/C15H19BrN2O5S/c1-15(2,3)23-14(21)18-6-4-5-9(18)13(20)22-8-10(19)12-17-7-11(16)24-12/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyWONRVAAFNXMLIB-VIFPVBQESA-N
MW419.30 g/mol
LogP3.03
Rot. Bonds4

About 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 58426962) has the molecular formula C15H19BrN2O5S and a molecular weight of 419.30 g/mol. Its IUPAC name is 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

Compound Name2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
PubChem CID58426962
Molecular FormulaC15H19BrN2O5S
Molecular Weight419.30 g/mol
Exact Mass418.02
IUPAC Name2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ncc(Br)s1
InChIInChI=1S/C15H19BrN2O5S/c1-15(2,3)23-14(21)18-6-4-5-9(18)13(20)22-8-10(19)12-17-7-11(16)24-12/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1
InChIKeyWONRVAAFNXMLIB-VIFPVBQESA-N
XLogP3.03
TPSA85.80 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

2-O-[2-(4-bromo-3-methylphenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
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1-O-tert-butyl 2-O-[2-(4-cyanophenyl)-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
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CID 11908648
1-O-tert-butyl 2-O-[2-[7-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzo-p-dioxin-2-yl]-2-oxoethyl] pyrrolidine-1,2-dicarboxylate
CID 77449072
2-O-[2-(3a,6a-dihydrothieno[3,2-b]thiophen-5-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 58545572
2-O-[2-(4-bromophenyl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate;N-ethyl-N-propan-2-ylpropan-2-amine
CID 158186859
CID 155769942
CID 155769942
1-O-tert-butyl 2-O-[2-[7-[2-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]oxyacetyl]dibenzofuran-3-yl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 59611081
2-O-[2-(7-bromodibenzofuran-3-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 59610406
2-O-(3-bromopropyl) 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate
CID 21099364
benzyl 1-[(2S)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carbonyl]pyrrolidine-2-carboxylate
CID 67890856

Frequently Asked Questions

What is the IUPAC name of 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The IUPAC name of 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 58426962) is 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate.
What is the SMILES notation for 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The canonical SMILES for 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)OCC(=O)c1ncc(Br)s1.
What is the InChIKey of 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
The InChIKey is WONRVAAFNXMLIB-VIFPVBQESA-N. The full InChI is InChI=1S/C15H19BrN2O5S/c1-15(2,3)23-14(21)18-6-4-5-9(18)13(20)22-8-10(19)12-17-7-11(16)24-12/h7,9H,4-6,8H2,1-3H3/t9-/m0/s1.
What are the key properties of 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate?
2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 419.30 g/mol, XLogP of 3.03, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-O-[2-(5-bromo-1,3-thiazol-2-yl)-2-oxoethyl] 1-O-tert-butyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 58426962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).