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

C13H25N3O4 — CID 11087426

IUPACtert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)14-9(16(7)8)15-11(18)20-13(4,5)6/h1-8H3,(H,14,15,17,18)
InChIKeyPVWKPSREVZHVDQ-UHFFFAOYSA-N
MW287.36 g/mol
LogP2.36
Rot. Bonds

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

tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 11087426) has the molecular formula C13H25N3O4 and a molecular weight of 287.36 g/mol. Its IUPAC name is tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID11087426
Molecular FormulaC13H25N3O4
Molecular Weight287.36 g/mol
Exact Mass287.18
IUPAC Nametert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C
InChIInChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)14-9(16(7)8)15-11(18)20-13(4,5)6/h1-8H3,(H,14,15,17,18)
InChIKeyPVWKPSREVZHVDQ-UHFFFAOYSA-N
XLogP2.36
TPSA80.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-propan-2-ylcarbamimidoyl]carbamate
CID 157243126
tert-butyl (NE)-N-[diethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 11099097
tert-butyl N-[N-methyl-N'-[(2-methylpropan-2-yl)oxycarbonyl]-N-prop-2-ynylcarbamimidoyl]carbamate
CID 123191301
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-methylsulfanylmethylidene]carbamate
CID 5365171
tert-butyl (NE)-N-[[[(1R,2S)-1-hydroxy-1-phenylpropan-2-yl]-methylamino]-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
CID 23281124
tert-butyl (NE)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-pyrrolidin-1-ylmethylidene]carbamate
CID 10710322
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl (NZ)-N-[[(2-methylpropan-2-yl)oxycarbonylamino]-prop-2-enylsulfanylmethylidene]carbamate
CID 22747899
1-hydroxy-2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]-2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]cyclopropane-1-carboxylic acid
CID 76811167
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl N-[[(2-methylpropan-2-yl)oxycarbonyl(15N)amino]-pyrazol-1-yl(113C)methylidene]carbamate
CID 131847008
tert-butyl N-bromocarbamate
CID 19029934

Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 11087426) is tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CN(C)/C(=N/C(=O)OC(C)(C)C)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is PVWKPSREVZHVDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O4/c1-12(2,3)19-10(17)14-9(16(7)8)15-11(18)20-13(4,5)6/h1-8H3,(H,14,15,17,18).
What are the key properties of tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 287.36 g/mol, XLogP of 2.36, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-[dimethylamino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 11087426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).