tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate

C32H42BrFN2O5 — CID 158582333

IUPACtert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
SMILESC[C@@H](Cc1cc(F)cc(OCC=CCCCBr)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42BrFN2O5/c1-23(18-25-19-26(34)21-27(20-25)40-17-11-6-5-10-14-33)29(37)28-30(38)35(22-24-12-8-7-9-13-24)15-16-36(28)31(39)41-32(2,3)4/h6-9,11-13,19-21,23,28-29,37H,5,10,14-18,22H2,1-4H3/t23-,28-,29-/m0/s1
InChIKeyYGKOTJOQHDIJIL-OIFPXGRLSA-N
MW633.60 g/mol
LogP6.12
Rot. Bonds12

About tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate (PubChem CID 158582333) has the molecular formula C32H42BrFN2O5 and a molecular weight of 633.60 g/mol. Its IUPAC name is tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
PubChem CID158582333
Molecular FormulaC32H42BrFN2O5
Molecular Weight633.60 g/mol
Exact Mass632.23
IUPAC Nametert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate
SMILESC[C@@H](Cc1cc(F)cc(OCC=CCCCBr)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C
InChIInChI=1S/C32H42BrFN2O5/c1-23(18-25-19-26(34)21-27(20-25)40-17-11-6-5-10-14-33)29(37)28-30(38)35(22-24-12-8-7-9-13-24)15-16-36(28)31(39)41-32(2,3)4/h6-9,11-13,19-21,23,28-29,37H,5,10,14-18,22H2,1-4H3/t23-,28-,29-/m0/s1
InChIKeyYGKOTJOQHDIJIL-OIFPXGRLSA-N
XLogP6.12
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 56.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate (CID 158582333) is tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate is C[C@@H](Cc1cc(F)cc(OCC=CCCCBr)c1)[C@H](O)[C@H]1C(=O)N(Cc2ccccc2)CCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
The InChIKey is YGKOTJOQHDIJIL-OIFPXGRLSA-N. The full InChI is InChI=1S/C32H42BrFN2O5/c1-23(18-25-19-26(34)21-27(20-25)40-17-11-6-5-10-14-33)29(37)28-30(38)35(22-24-12-8-7-9-13-24)15-16-36(28)31(39)41-32(2,3)4/h6-9,11-13,19-21,23,28-29,37H,5,10,14-18,22H2,1-4H3/t23-,28-,29-/m0/s1.
What are the key properties of tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate has a molecular weight of 633.60 g/mol, XLogP of 6.12, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-4-benzyl-2-[(1S,2S)-3-[3-(6-bromohex-2-enoxy)-5-fluorophenyl]-1-hydroxy-2-methylpropyl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 158582333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).