tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate

C16H21ClN2O3 — CID 57439881

IUPACtert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)13-6-4-12(5-7-13)14(17)20/h4-7H,8-11H2,1-3H3
InChIKeyFVJBEQTXVFGXFB-UHFFFAOYSA-N
MW324.81 g/mol
LogP3.12
Rot. Bonds2

About tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate

tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate (PubChem CID 57439881) has the molecular formula C16H21ClN2O3 and a molecular weight of 324.81 g/mol. Its IUPAC name is tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
PubChem CID57439881
Molecular FormulaC16H21ClN2O3
Molecular Weight324.81 g/mol
Exact Mass324.12
IUPAC Nametert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2)CC1
InChIInChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)13-6-4-12(5-7-13)14(17)20/h4-7H,8-11H2,1-3H3
InChIKeyFVJBEQTXVFGXFB-UHFFFAOYSA-N
XLogP3.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-acetylphenyl)piperazine-1-carboxylate
CID 21136190
tert-butyl 4-(4-methylphenyl)piperazine-1-carboxylate;methane
CID 167653835
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;ethane
CID 156798550
tert-butyl 4-(4-methylsulfinylphenyl)piperazine-1-carboxylate
CID 59706451
tritert-butyl 10-(4-methylsulfanylphenyl)-1,4,7,10-tetrazacyclododecane-1,4,7-tricarboxylate
CID 102191974
tert-butyl 4-(4-carbonochloridoyl-2-chlorophenyl)piperazine-1-carboxylate;3-chloro-4-[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-1-yl]benzoic acid
CID 161281509
tert-butyl 4-(4-pyrimidin-2-ylphenyl)piperazine-1-carboxylate
CID 59511347
tert-butyl 4-[4-[(methylcarbamoylamino)carbamoyl]phenyl]piperazine-1-carboxylate
CID 135261855
tert-butyl 4-[4-(2-aminoacetyl)phenyl]-1,4-diazepane-1-carboxylate
CID 83971764
tert-butyl 4-[4-(4,4,4-trifluoro-3-oxobutanoyl)phenyl]piperazine-1-carboxylate
CID 21136189
tert-butyl 4-(4-bromophenyl)piperazine-1-carboxylate;tert-butyl (2-methylpropan-2-yl)oxycarbonyl carbonate
CID 158968618
tert-butyl 4-(4-chloro-3-methylphenyl)piperazine-1-carboxylate;ethane
CID 143766632

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate (CID 57439881) is tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc(C(=O)Cl)cc2)CC1.
What is the InChIKey of tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate?
The InChIKey is FVJBEQTXVFGXFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21ClN2O3/c1-16(2,3)22-15(21)19-10-8-18(9-11-19)13-6-4-12(5-7-13)14(17)20/h4-7H,8-11H2,1-3H3.
What are the key properties of tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate?
tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate has a molecular weight of 324.81 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4-carbonochloridoylphenyl)piperazine-1-carboxylate is sourced from PubChem (CID 57439881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).