tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate

C15H28N4O4 — CID 68635492

IUPACtert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C15H28N4O4/c1-14(2,3)22-12(20)17-11(19-9-7-16-8-10-19)18-13(21)23-15(4,5)6/h16H,7-10H2,1-6H3,(H,17,18,20,21)
InChIKeyCKYQABRWQRJLCT-UHFFFAOYSA-N
MW328.41 g/mol
LogP1.71
Rot. Bonds

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate (PubChem CID 68635492) has the molecular formula C15H28N4O4 and a molecular weight of 328.41 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate
PubChem CID68635492
Molecular FormulaC15H28N4O4
Molecular Weight328.41 g/mol
Exact Mass328.21
IUPAC Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCNCC1
InChIInChI=1S/C15H28N4O4/c1-14(2,3)22-12(20)17-11(19-9-7-16-8-10-19)18-13(21)23-15(4,5)6/h16H,7-10H2,1-6H3,(H,17,18,20,21)
InChIKeyCKYQABRWQRJLCT-UHFFFAOYSA-N
XLogP1.71
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.41
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate (CID 68635492) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)N1CCNCC1.
What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate?
The InChIKey is CKYQABRWQRJLCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H28N4O4/c1-14(2,3)22-12(20)17-11(19-9-7-16-8-10-19)18-13(21)23-15(4,5)6/h16H,7-10H2,1-6H3,(H,17,18,20,21).
What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate?
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate has a molecular weight of 328.41 g/mol, XLogP of 1.71, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-piperazin-1-ylmethylidene]carbamate is sourced from PubChem (CID 68635492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).