tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate

C22H33BrN2O4 — CID 10528305

IUPACtert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)CC(CO)N1CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2Br)C1=O
InChIInChI=1S/C22H33BrN2O4/c1-15(2)12-17(14-26)24-10-11-25(21(28)29-22(3,4)5)19(20(24)27)13-16-8-6-7-9-18(16)23/h6-9,15,17,19,26H,10-14H2,1-5H3/t17?,19-/m0/s1
InChIKeyPFJLCSWVTUCXPH-NNBQYGFHSA-N
MW469.42 g/mol
LogP3.85
Rot. Bonds6

About tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate

tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate (PubChem CID 10528305) has the molecular formula C22H33BrN2O4 and a molecular weight of 469.42 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate
PubChem CID10528305
Molecular FormulaC22H33BrN2O4
Molecular Weight469.42 g/mol
Exact Mass468.16
IUPAC Nametert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate
SMILESCC(C)CC(CO)N1CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2Br)C1=O
InChIInChI=1S/C22H33BrN2O4/c1-15(2)12-17(14-26)24-10-11-25(21(28)29-22(3,4)5)19(20(24)27)13-16-8-6-7-9-18(16)23/h6-9,15,17,19,26H,10-14H2,1-5H3/t17?,19-/m0/s1
InChIKeyPFJLCSWVTUCXPH-NNBQYGFHSA-N
XLogP3.85
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.42
LogP ≤ 53.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate (CID 10528305) is tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate is CC(C)CC(CO)N1CCN(C(=O)OC(C)(C)C)[C@@H](Cc2ccccc2Br)C1=O.
What is the InChIKey of tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate?
The InChIKey is PFJLCSWVTUCXPH-NNBQYGFHSA-N. The full InChI is InChI=1S/C22H33BrN2O4/c1-15(2)12-17(14-26)24-10-11-25(21(28)29-22(3,4)5)19(20(24)27)13-16-8-6-7-9-18(16)23/h6-9,15,17,19,26H,10-14H2,1-5H3/t17?,19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate?
tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate has a molecular weight of 469.42 g/mol, XLogP of 3.85, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(2-bromophenyl)methyl]-4-[(2S)-1-hydroxy-4-methylpentan-2-yl]-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 10528305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).