tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate

C23H32N2O3 — CID 101458020

IUPACtert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O3/c1-7-14-23(15-8-2)20(26)24(17-19-12-10-9-11-13-19)16-18(3)25(23)21(27)28-22(4,5)6/h7-13,18H,1-2,14-17H2,3-6H3/t18-/m0/s1
InChIKeyZWRXHKKZJXDACW-SFHVURJKSA-N
MW384.52 g/mol
LogP4.55
Rot. Bonds6

About tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate

tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate (PubChem CID 101458020) has the molecular formula C23H32N2O3 and a molecular weight of 384.52 g/mol. Its IUPAC name is tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
PubChem CID101458020
Molecular FormulaC23H32N2O3
Molecular Weight384.52 g/mol
Exact Mass384.24
IUPAC Nametert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate
SMILESC=CCC1(CC=C)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C
InChIInChI=1S/C23H32N2O3/c1-7-14-23(15-8-2)20(26)24(17-19-12-10-9-11-13-19)16-18(3)25(23)21(27)28-22(4,5)6/h7-13,18H,1-2,14-17H2,3-6H3/t18-/m0/s1
InChIKeyZWRXHKKZJXDACW-SFHVURJKSA-N
XLogP4.55
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.52
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl (2R,6S)-2,4-dibenzyl-6-methyl-3-oxo-2-prop-2-enylpiperazine-1-carboxylate
CID 101458015
tert-butyl (2R)-2-benzyl-3-oxo-2-prop-2-enylpiperidine-1-carboxylate
CID 160694364
tert-butyl 3-oxo-2,2-bis(prop-2-enyl)indole-1-carboxylate
CID 135029595
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
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 1-benzyl-5-oxo-7-azabicyclo[4.1.0]heptane-7-carboxylate
CID 135005685
2-O-benzyl 1-O-tert-butyl (4R)-4-(dimethylamino)-2-prop-2-enylpyrrolidine-1,2-dicarboxylate
CID 174193171
tert-butyl 7-benzyl-9-oxo-3,7-diazabicyclo[3.3.1]nonane-3-carboxylate
CID 22490279
1-O-tert-butyl 3-O-methyl 4-benzyl-5-methylpiperazine-1,3-dicarboxylate
CID 171625967
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154

Frequently Asked Questions

What is the IUPAC name of tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate (CID 101458020) is tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate is C=CCC1(CC=C)C(=O)N(Cc2ccccc2)C[C@H](C)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate?
The InChIKey is ZWRXHKKZJXDACW-SFHVURJKSA-N. The full InChI is InChI=1S/C23H32N2O3/c1-7-14-23(15-8-2)20(26)24(17-19-12-10-9-11-13-19)16-18(3)25(23)21(27)28-22(4,5)6/h7-13,18H,1-2,14-17H2,3-6H3/t18-/m0/s1.
What are the key properties of tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate?
tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate has a molecular weight of 384.52 g/mol, XLogP of 4.55, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (6S)-4-benzyl-6-methyl-3-oxo-2,2-bis(prop-2-enyl)piperazine-1-carboxylate is sourced from PubChem (CID 101458020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).