tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

C27H34N2O3 — CID 101458015

IUPACtert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CC[C@@]1(Cc2ccccc2)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O3/c1-6-17-27(18-22-13-9-7-10-14-22)24(30)28(20-23-15-11-8-12-16-23)19-21(2)29(27)25(31)32-26(3,4)5/h6-16,21H,1,17-20H2,2-5H3/t21-,27+/m0/s1
InChIKeySYGRUQGBJIGDGR-KDYSTLNUSA-N
MW434.58 g/mol
LogP5.21
Rot. Bonds6

About tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate

tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (PubChem CID 101458015) has the molecular formula C27H34N2O3 and a molecular weight of 434.58 g/mol. Its IUPAC name is tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
PubChem CID101458015
Molecular FormulaC27H34N2O3
Molecular Weight434.58 g/mol
Exact Mass434.26
IUPAC Nametert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
SMILESC=CC[C@@]1(Cc2ccccc2)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C27H34N2O3/c1-6-17-27(18-22-13-9-7-10-14-22)24(30)28(20-23-15-11-8-12-16-23)19-21(2)29(27)25(31)32-26(3,4)5/h6-16,21H,1,17-20H2,2-5H3/t21-,27+/m0/s1
InChIKeySYGRUQGBJIGDGR-KDYSTLNUSA-N
XLogP5.21
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.58
LogP ≤ 55.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
CID 101458020
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
tert-butyl 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
tert-butyl 1,3-dibenzyl-2-oxopyrrolidine-3-carboxylate
CID 142723670
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
CID 132575495
tert-butyl 1,2-dibenzyl-4-oxoazetidine-2-carboxylate
CID 15907320
methyl (3S,4S)-1-benzyl-4-ethenyl-2-oxopyrrolidine-3-carboxylate
CID 10682701
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl N-(1-benzyl-2-oxo-3-prop-2-enylindol-3-yl)carbamate
CID 102198631
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 174193171

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate (CID 101458015) is tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is C=CC[C@@]1(Cc2ccccc2)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
The InChIKey is SYGRUQGBJIGDGR-KDYSTLNUSA-N. The full InChI is InChI=1S/C27H34N2O3/c1-6-17-27(18-22-13-9-7-10-14-22)24(30)28(20-23-15-11-8-12-16-23)19-21(2)29(27)25(31)32-26(3,4)5/h6-16,21H,1,17-20H2,2-5H3/t21-,27+/m0/s1.
What are the key properties of tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate?
tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate has a molecular weight of 434.58 g/mol, XLogP of 5.21, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate is sourced from PubChem (CID 101458015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).