tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate

C16H21BrN2O3 — CID 169115630

IUPACtert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C16H21BrN2O3/c1-10-9-19(15(21)22-16(2,3)4)13(14(20)18-10)11-5-7-12(17)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyVVHLNFOCQVNYNM-MFKMUULPSA-N
MW369.26 g/mol
LogP3.25
Rot. Bonds1

About tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate

tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate (PubChem CID 169115630) has the molecular formula C16H21BrN2O3 and a molecular weight of 369.26 g/mol. Its IUPAC name is tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate
PubChem CID169115630
Molecular FormulaC16H21BrN2O3
Molecular Weight369.26 g/mol
Exact Mass368.07
IUPAC Nametert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate
SMILESC[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)C(=O)N1
InChIInChI=1S/C16H21BrN2O3/c1-10-9-19(15(21)22-16(2,3)4)13(14(20)18-10)11-5-7-12(17)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,20)/t10-,13+/m1/s1
InChIKeyVVHLNFOCQVNYNM-MFKMUULPSA-N
XLogP3.25
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.26
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

tert-butyl (2R)-2-(4-bromophenyl)pyrrolidine-1-carboxylate
CID 67158206
tert-butyl 3-(4-bromophenyl)-2-sulfanylazetidine-1-carboxylate
CID 175385818
tert-butyl 2-(4-bromophenyl)-4-hydroxypyrrolidine-1-carboxylate
CID 85292256
(3R,4S)-4-(4-bromophenyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-3-carboxylic acid
CID 44828614
tert-butyl 4-(4-bromophenyl)-2-methoxypiperidine-1-carboxylate
CID 164585394
(5S)-5-[(4-bromophenyl)methyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidine-2-carboxylic acid
CID 53487662
tert-butyl (7S)-7-(4-bromophenyl)-5-oxo-2,6-diazaspiro[3.4]octane-2-carboxylate
CID 124523374
tert-butyl 2-(4-bromophenyl)-4,4-difluoropiperidine-1-carboxylate
CID 164536876
1-O-tert-butyl 2-O-ethyl (2S,3R)-3-(4-bromophenyl)pyrrolidine-1,2-dicarboxylate
CID 11153739
tert-butyl (2R)-4-(4-bromophenyl)-2-ethylpiperazine-1-carboxylate
CID 174086040
tert-butyl 4-(4-bromophenyl)-3-hydroxy-5-(hydroxymethyl)piperidine-1-carboxylate
CID 86604434
tert-butyl (3S,4R)-4-(4-bromophenyl)-3-(hydroxymethyl)piperidine-1-carboxylate
CID 126678374

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate (CID 169115630) is tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate is C[C@@H]1CN(C(=O)OC(C)(C)C)[C@@H](c2ccc(Br)cc2)C(=O)N1.
What is the InChIKey of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate?
The InChIKey is VVHLNFOCQVNYNM-MFKMUULPSA-N. The full InChI is InChI=1S/C16H21BrN2O3/c1-10-9-19(15(21)22-16(2,3)4)13(14(20)18-10)11-5-7-12(17)8-6-11/h5-8,10,13H,9H2,1-4H3,(H,18,20)/t10-,13+/m1/s1.
What are the key properties of tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate?
tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate has a molecular weight of 369.26 g/mol, XLogP of 3.25, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S,5R)-2-(4-bromophenyl)-5-methyl-3-oxopiperazine-1-carboxylate is sourced from PubChem (CID 169115630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).