tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

C16H29N3O6 — CID 10570451

IUPACtert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)17-10(18-12(21)24-15(4,5)6)19-13(22)25-16(7,8)9/h1-9H3,(H2,17,18,19,20,21,22)
InChIKeyXZGNHTJSFCBWHG-UHFFFAOYSA-N
MW359.42 g/mol
LogP3.33
Rot. Bonds

About tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate

tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 10570451) has the molecular formula C16H29N3O6 and a molecular weight of 359.42 g/mol. Its IUPAC name is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID10570451
Molecular FormulaC16H29N3O6
Molecular Weight359.42 g/mol
Exact Mass359.21
IUPAC Nametert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)17-10(18-12(21)24-15(4,5)6)19-13(22)25-16(7,8)9/h1-9H3,(H2,17,18,19,20,21,22)
InChIKeyXZGNHTJSFCBWHG-UHFFFAOYSA-N
XLogP3.33
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.42
LogP ≤ 53.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'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-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 10570451) is tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(NC(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is XZGNHTJSFCBWHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29N3O6/c1-14(2,3)23-11(20)17-10(18-12(21)24-15(4,5)6)19-13(22)25-16(7,8)9/h1-9H3,(H2,17,18,19,20,21,22).
What are the key properties of tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 359.42 g/mol, XLogP of 3.33, 0 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 10570451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).