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

C16H27N3O5 — CID 11727568

IUPACtert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(=O)CC1
InChIInChI=1S/C16H27N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h7-10H2,1-6H3,(H,17,18,21,22)
InChIKeyGJDPPPNHDTXXEH-UHFFFAOYSA-N
MW341.41 g/mol
LogP2.47
Rot. Bonds

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

tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate (PubChem CID 11727568) has the molecular formula C16H27N3O5 and a molecular weight of 341.41 g/mol. Its IUPAC name is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
PubChem CID11727568
Molecular FormulaC16H27N3O5
Molecular Weight341.41 g/mol
Exact Mass341.20
IUPAC Nametert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate
SMILESCC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(=O)CC1
InChIInChI=1S/C16H27N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h7-10H2,1-6H3,(H,17,18,21,22)
InChIKeyGJDPPPNHDTXXEH-UHFFFAOYSA-N
XLogP2.47
TPSA97.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.47
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'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The IUPAC name of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate (CID 11727568) is tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate.
What is the SMILES notation for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The canonical SMILES for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate is CC(C)(C)OC(=O)/N=C(/NC(=O)OC(C)(C)C)N1CCC(=O)CC1.
What is the InChIKey of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
The InChIKey is GJDPPPNHDTXXEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N3O5/c1-15(2,3)23-13(21)17-12(18-14(22)24-16(4,5)6)19-9-7-11(20)8-10-19/h7-10H2,1-6H3,(H,17,18,21,22).
What are the key properties of tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate?
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate has a molecular weight of 341.41 g/mol, XLogP of 2.47, 0 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-(4-oxopiperidin-1-yl)methylidene]carbamate is sourced from PubChem (CID 11727568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).