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

C12H23N3O4 — CID 173064002

IUPACtert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C(\N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-11(2,3)18-8(16)7-14-9(13)15-10(17)19-12(4,5)6/h7H2,1-6H3,(H3,13,14,15,17)
InChIKeyYEZPUVCASOWTIQ-UHFFFAOYSA-N
MW273.33 g/mol
LogP1.17
Rot. Bonds2

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

tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate (PubChem CID 173064002) has the molecular formula C12H23N3O4 and a molecular weight of 273.33 g/mol. Its IUPAC name is tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
PubChem CID173064002
Molecular FormulaC12H23N3O4
Molecular Weight273.33 g/mol
Exact Mass273.17
IUPAC Nametert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate
SMILESCC(C)(C)OC(=O)C/N=C(\N)NC(=O)OC(C)(C)C
InChIInChI=1S/C12H23N3O4/c1-11(2,3)18-8(16)7-14-9(13)15-10(17)19-12(4,5)6/h7H2,1-6H3,(H3,13,14,15,17)
InChIKeyYEZPUVCASOWTIQ-UHFFFAOYSA-N
XLogP1.17
TPSA103.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 51.17
H-Bond Donors ≤ 52
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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Related Compounds

tert-butyl 2-[[amino(butylamino)methylidene]amino]acetate
CID 111801490
(2S)-2-amino-5-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]pentanoic acid
CID 166132102
tert-butyl N-(N'-butan-2-ylcarbamimidoyl)carbamate
CID 166915171
tert-butyl 2-[[amino(diethylamino)methylidene]amino]acetate
CID 111801484
tert-butyl N-[N'-[(3-bromophenyl)methyl]carbamimidoyl]carbamate
CID 143717985
tert-butyl N-(2-bromoacetyl)carbamate
CID 46224013
tert-butyl 3-amino-3-hydroxyiminopropanoate
CID 76589802
(2-methylpropan-2-yl)oxycarbonylcarbamic acid
CID 15431621
tert-butyl 2-[[amino(thiomorpholin-4-yl)methylidene]amino]acetate
CID 111801462
tert-butyl N-[1-[[amino-(tert-butylamino)methylidene]amino]-2-methylpropan-2-yl]carbamate
CID 111757731
tert-butyl N-[2-[[amino-(2-oxohydrazinyl)methylidene]amino]ethyl]carbamate
CID 155381201
tert-butyl N-[1-amino-4-[(E)-[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]oxy-1-oxobutan-2-yl]carbamate
CID 167996675

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate?
The IUPAC name of tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate (CID 173064002) is tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate.
What is the SMILES notation for tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate?
The canonical SMILES for tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate is CC(C)(C)OC(=O)C/N=C(\N)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate?
The InChIKey is YEZPUVCASOWTIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O4/c1-11(2,3)18-8(16)7-14-9(13)15-10(17)19-12(4,5)6/h7H2,1-6H3,(H3,13,14,15,17).
What are the key properties of tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate?
tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate has a molecular weight of 273.33 g/mol, XLogP of 1.17, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[[amino-[(2-methylpropan-2-yl)oxycarbonylamino]methylidene]amino]acetate is sourced from PubChem (CID 173064002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).