tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate

C10H17ClN2O3 — CID 11334154

IUPACtert-butyl 4-carbonochloridoylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(15)13-6-4-12(5-7-13)8(11)14/h4-7H2,1-3H3
InChIKeyNCIQNWYJLAAFAH-UHFFFAOYSA-N
MW248.71 g/mol
LogP1.90
Rot. Bonds

About tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate

tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate (PubChem CID 11334154) has the molecular formula C10H17ClN2O3 and a molecular weight of 248.71 g/mol. Its IUPAC name is tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-carbonochloridoylpiperazine-1-carboxylate
PubChem CID11334154
Molecular FormulaC10H17ClN2O3
Molecular Weight248.71 g/mol
Exact Mass248.09
IUPAC Nametert-butyl 4-carbonochloridoylpiperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(C(=O)Cl)CC1
InChIInChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(15)13-6-4-12(5-7-13)8(11)14/h4-7H2,1-3H3
InChIKeyNCIQNWYJLAAFAH-UHFFFAOYSA-N
XLogP1.90
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 51.90
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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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate (CID 11334154) is tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(C(=O)Cl)CC1.
What is the InChIKey of tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate?
The InChIKey is NCIQNWYJLAAFAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17ClN2O3/c1-10(2,3)16-9(15)13-6-4-12(5-7-13)8(11)14/h4-7H2,1-3H3.
What are the key properties of tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate?
tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate has a molecular weight of 248.71 g/mol, XLogP of 1.90, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-carbonochloridoylpiperazine-1-carboxylate is sourced from PubChem (CID 11334154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).