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

C18H23BrN2O5 — CID 59166569

IUPACtert-butyl (2S,4S)-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-/m0/s1
InChIKeyYLJYBROAUOFTQZ-KBPBESRZSA-N
MW427.30 g/mol
LogP2.12
Rot. Bonds4

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

tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59166569) has the molecular formula C18H23BrN2O5 and a molecular weight of 427.30 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59166569
Molecular FormulaC18H23BrN2O5
Molecular Weight427.30 g/mol
Exact Mass426.08
IUPAC Nametert-butyl (2S,4S)-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-/m0/s1
InChIKeyYLJYBROAUOFTQZ-KBPBESRZSA-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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 59166569) is tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-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,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is YLJYBROAUOFTQZ-KBPBESRZSA-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-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-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,4S)-2-[[2-(4-bromophenyl)-2-oxoethyl]carbamoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59166569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).