tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

C18H23BrN2O5 — CID 59166402

IUPACtert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O5/c1-18(2,3)26-17(25)21-10-13(22)8-14(21)16(24)20-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14,22H,8-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyYLJYBROAUOFTQZ-KGLIPLIRSA-N
MW427.30 g/mol
LogP2.12
Rot. Bonds4

About tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate

tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59166402) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59166402
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Nametert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C18H23BrN2O5/c1-18(2,3)26-17(25)21-10-13(22)8-14(21)16(24)20-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14,22H,8-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1
InChIKeyYLJYBROAUOFTQZ-KGLIPLIRSA-N
XLogP2.12
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.30
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate with MolForge

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Related Compounds

CID 126680464
CID 126680464
CID 126680466
CID 126680466
CID 177375000
CID 177375000
CID 59166348
CID 59166348
CID 68291165
CID 68291165
CID 70663882
CID 70663882
CID 89488832
CID 89488832
CID 89488836
CID 89488836
CID 126680483
CID 126680483
CID 135315146
CID 135315146
CID 135315295
CID 135315295
CID 152172646
CID 152172646

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 59166402) is tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@H](O)C[C@H]1C(=O)NCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YLJYBROAUOFTQZ-KGLIPLIRSA-N. The full InChI is InChI=1S/C18H23BrN2O5/c1-18(2,3)26-17(25)21-10-13(22)8-14(21)16(24)20-9-15(23)11-4-6-12(19)7-5-11/h4-7,13-14,22H,8-10H2,1-3H3,(H,20,24)/t13-,14+/m1/s1.
What are the key properties of tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 427.30 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4R)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59166402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).