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

C11H21N3O4 — CID 4124838

IUPACtert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-10(2,3)17-8(15)13-7(12)14-9(16)18-11(4,5)6/h1-6H3,(H3,12,13,14,15,16)
InChIKeyVPWFNCFRPQFWGS-UHFFFAOYSA-N
MW259.31 g/mol
LogP1.76
Rot. Bonds

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

tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (PubChem CID 4124838) has the molecular formula C11H21N3O4 and a molecular weight of 259.31 g/mol. Its IUPAC name is tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
PubChem CID4124838
Molecular FormulaC11H21N3O4
Molecular Weight259.31 g/mol
Exact Mass259.15
IUPAC Nametert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate
SMILESCC(C)(C)OC(=O)N=C(N)NC(=O)OC(C)(C)C
InChIInChI=1S/C11H21N3O4/c1-10(2,3)17-8(15)13-7(12)14-9(16)18-11(4,5)6/h1-6H3,(H3,12,13,14,15,16)
InChIKeyVPWFNCFRPQFWGS-UHFFFAOYSA-N
XLogP1.76
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 51.76
H-Bond Donors ≤ 52
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

N,N'-Di-Boc-guanidine
CID 9648359
N,N',N''-Tri-Boc-guanidine
CID 10570451
tert-butyl N-({[(tert-butoxy)carbonyl]amino}methanimidoyl)carbamate
CID 135638421
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(trifluoromethyl)carbamimidoyl]carbamate
CID 134917289
CID 6015980
CID 6015980
tert-butyl N-[N'-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 9879914
tert-butyl N-[N'-tert-butyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 10990695
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-propylcarbamimidoyl]carbamate
CID 12099800
tert-butyl N-[N'-ethyl-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647372
Tri-boc-guanidine
CID 57268118
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-oxopropyl)carbamimidoyl]carbamate
CID 57838868
tert-butyl N-[N'-hydroxy-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 136835773

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The IUPAC name of tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate (CID 4124838) is tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate.
What is the SMILES notation for tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The canonical SMILES for tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is CC(C)(C)OC(=O)N=C(N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
The InChIKey is VPWFNCFRPQFWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21N3O4/c1-10(2,3)17-8(15)13-7(12)14-9(16)18-11(4,5)6/h1-6H3,(H3,12,13,14,15,16).
What are the key properties of tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate?
tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate has a molecular weight of 259.31 g/mol, XLogP of 1.76, 0 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]carbamate is sourced from PubChem (CID 4124838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).