tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate

C12H21ClN2O3 — CID 22219933

IUPACtert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-8-6-14(11(17)18-12(3,4)5)7-9(2)15(8)10(13)16/h8-9H,6-7H2,1-5H3
InChIKeyXQYJANFHPUJZBR-UHFFFAOYSA-N
MW276.76 g/mol
LogP2.67
Rot. Bonds

About tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate

tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate (PubChem CID 22219933) has the molecular formula C12H21ClN2O3 and a molecular weight of 276.76 g/mol. Its IUPAC name is tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate
PubChem CID22219933
Molecular FormulaC12H21ClN2O3
Molecular Weight276.76 g/mol
Exact Mass276.12
IUPAC Nametert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate
SMILESCC1CN(C(=O)OC(C)(C)C)CC(C)N1C(=O)Cl
InChIInChI=1S/C12H21ClN2O3/c1-8-6-14(11(17)18-12(3,4)5)7-9(2)15(8)10(13)16/h8-9H,6-7H2,1-5H3
InChIKeyXQYJANFHPUJZBR-UHFFFAOYSA-N
XLogP2.67
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.76
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

1,4-Bis(1,1-dimethylethyl) 1,4-piperazinedicarboxylate
CID 545824
1-Piperazinecarboxylic acid, 4-(2-(dimethylamino)-1-methylethyl)-, ethyl ester, hydrochloride
CID 212471
Tert-butyl 4-(1-cyanoethyl)piperazine-1-carboxylate
CID 63337330
Tert-butyl 4-(chlorocarbonyl)piperazine-1-carboxylate
CID 11334154
tert-butyl N-(2-((chlorocarbonyl)(methyl)amino)ethyl)-N-methylcarbamate
CID 20716168
Tert-butyl 4-(carboxy)-3-methylpiperazine-1-carboxylate
CID 22219906
Tert-butyl 4-(carboxy)-2-methylpiperazine-1-carboxylate
CID 22219949
1,4-Di-tert-butyl 2-methylpiperazine-1,4-dicarboxylate
CID 23078619
1-Boc-4-(2-aminopropyl)piperazine
CID 53350324
tert-Butyl 4-(3-chloropropyl)piperazine-1-carboxylate
CID 53412057
rel-1,1-Dimethylethyl (3R,5S)-4-(chlorocarbonyl)-3,5-dimethyl-1-piperazinecarboxylate
CID 86585999
tert-butyl (2R)-4-(carboxy)-2-methylpiperazine-1-carboxylate
CID 87713582

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate (CID 22219933) is tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate is CC1CN(C(=O)OC(C)(C)C)CC(C)N1C(=O)Cl.
What is the InChIKey of tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate?
The InChIKey is XQYJANFHPUJZBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21ClN2O3/c1-8-6-14(11(17)18-12(3,4)5)7-9(2)15(8)10(13)16/h8-9H,6-7H2,1-5H3.
What are the key properties of tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate?
tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate has a molecular weight of 276.76 g/mol, XLogP of 2.67, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbonochloridoyl-3,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 22219933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).