tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate

C17H23ClN2O3 — CID 132575495

IUPACtert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-12-15(21)19(11-14(20)9-18)10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyPDSRLRZCYUTKDR-UHFFFAOYSA-N
MW338.83 g/mol
LogP2.87
Rot. Bonds3

About tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate

tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate (PubChem CID 132575495) has the molecular formula C17H23ClN2O3 and a molecular weight of 338.83 g/mol. Its IUPAC name is tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
PubChem CID132575495
Molecular FormulaC17H23ClN2O3
Molecular Weight338.83 g/mol
Exact Mass338.14
IUPAC Nametert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)CC1CCl
InChIInChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-12-15(21)19(11-14(20)9-18)10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3
InChIKeyPDSRLRZCYUTKDR-UHFFFAOYSA-N
XLogP2.87
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.83
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-[(3S)-1-benzyl-5-oxopyrrolidine-3-carbonyl]piperazine-1-carboxylate
CID 29127771
tert-butyl (2R)-4-benzyl-2-(chloromethyl)-5-oxo-2,3-dihydro-1,4-benzodiazepine-1-carboxylate
CID 134846448
tert-butyl (2S)-4-benzyl-2-methyl-3-oxopiperazine-1-carboxylate
CID 70242311
tert-butyl 2-(chloromethyl)aziridine-1-carboxylate
CID 170382164
2-[(2R)-4-ethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-5-oxopiperazin-2-yl]acetic acid
CID 91436948
tert-butyl (2S)-4-benzyl-5-ethyl-2-methylpiperazine-1-carboxylate
CID 175596154
tert-butyl (3R)-4-benzyl-3-(hydroxymethyl)-5-oxopiperazine-1-carboxylate
CID 71742036
tert-butyl 6-hydroxy-3-oxo-4-(2-phenylethyl)-1,4-diazepane-1-carboxylate
CID 118738680
tert-butyl (2R,5R)-4-benzyl-5-formyl-2-methylpiperazine-1-carboxylate
CID 86724020
tert-butyl 4-benzyl-2-[(2-methylpropan-2-yl)oxymethyl]piperazine-1-carboxylate;ethane
CID 142251604
benzyl (2S)-2-(chloromethyl)aziridine-1-carboxylate
CID 176637455
tert-butyl 2-benzyl-4-methyl-5-oxo-1,4-diazepane-1-carboxylate;ethane
CID 156749563

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate (CID 132575495) is tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CC(=O)N(Cc2ccccc2)CC1CCl.
What is the InChIKey of tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate?
The InChIKey is PDSRLRZCYUTKDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23ClN2O3/c1-17(2,3)23-16(22)20-12-15(21)19(11-14(20)9-18)10-13-7-5-4-6-8-13/h4-8,14H,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate?
tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate has a molecular weight of 338.83 g/mol, XLogP of 2.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-benzyl-2-(chloromethyl)-5-oxopiperazine-1-carboxylate is sourced from PubChem (CID 132575495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).