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

C19H24BrNO5 — CID 59610512

IUPACtert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO5/c1-19(2,3)26-18(25)21-11-14(22)10-15(21)17(24)9-8-16(23)12-4-6-13(20)7-5-12/h4-7,14-15,22H,8-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyGVYAECBWOANPCD-GJZGRUSLSA-N
MW426.31 g/mol
LogP3.35
Rot. Bonds5

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

tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate (PubChem CID 59610512) has the molecular formula C19H24BrNO5 and a molecular weight of 426.31 g/mol. Its IUPAC name is tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate
PubChem CID59610512
Molecular FormulaC19H24BrNO5
Molecular Weight426.31 g/mol
Exact Mass425.08
IUPAC Nametert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1
InChIInChI=1S/C19H24BrNO5/c1-19(2,3)26-18(25)21-11-14(22)10-15(21)17(24)9-8-16(23)12-4-6-13(20)7-5-12/h4-7,14-15,22H,8-11H2,1-3H3/t14-,15-/m0/s1
InChIKeyGVYAECBWOANPCD-GJZGRUSLSA-N
XLogP3.35
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate (CID 59610512) is tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1C[C@@H](O)C[C@H]1C(=O)CCC(=O)c1ccc(Br)cc1.
What is the InChIKey of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate?
The InChIKey is GVYAECBWOANPCD-GJZGRUSLSA-N. The full InChI is InChI=1S/C19H24BrNO5/c1-19(2,3)26-18(25)21-11-14(22)10-15(21)17(24)9-8-16(23)12-4-6-13(20)7-5-12/h4-7,14-15,22H,8-11H2,1-3H3/t14-,15-/m0/s1.
What are the key properties of tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate?
tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate has a molecular weight of 426.31 g/mol, XLogP of 3.35, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,4S)-2-[4-(4-bromophenyl)-4-oxobutanoyl]-4-hydroxypyrrolidine-1-carboxylate is sourced from PubChem (CID 59610512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).