tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate

C18H30N4O4 — CID 86676745

IUPACtert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate
SMILESC#CCN1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O4/c1-8-9-21-10-12-22(13-11-21)14(19-15(23)25-17(2,3)4)20-16(24)26-18(5,6)7/h1H,9-13H2,2-7H3,(H,19,20,23,24)
InChIKeyUIUFCROYGZAURE-UHFFFAOYSA-N
MW366.46 g/mol
LogP2.05
Rot. Bonds1

About tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate

tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate (PubChem CID 86676745) has the molecular formula C18H30N4O4 and a molecular weight of 366.46 g/mol. Its IUPAC name is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate
PubChem CID86676745
Molecular FormulaC18H30N4O4
Molecular Weight366.46 g/mol
Exact Mass366.23
IUPAC Nametert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate
SMILESC#CCN1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1
InChIInChI=1S/C18H30N4O4/c1-8-9-21-10-12-22(13-11-21)14(19-15(23)25-17(2,3)4)20-16(24)26-18(5,6)7/h1H,9-13H2,2-7H3,(H,19,20,23,24)
InChIKeyUIUFCROYGZAURE-UHFFFAOYSA-N
XLogP2.05
TPSA83.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.46
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate (CID 86676745) is tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate is C#CCN1CCN(C(=NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C)CC1.
What is the InChIKey of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate?
The InChIKey is UIUFCROYGZAURE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H30N4O4/c1-8-9-21-10-12-22(13-11-21)14(19-15(23)25-17(2,3)4)20-16(24)26-18(5,6)7/h1H,9-13H2,2-7H3,(H,19,20,23,24).
What are the key properties of tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate?
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate has a molecular weight of 366.46 g/mol, XLogP of 2.05, 1 rotatable bonds, 1 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]-(4-prop-2-ynylpiperazin-1-yl)methylidene]carbamate is sourced from PubChem (CID 86676745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).