tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate

C9H15N3O3 — CID 139392415

IUPACtert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate
SMILESCN1CC(=O)N/C1=N\C(=O)OC(C)(C)C
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)11-7-10-6(13)5-12(7)4/h5H2,1-4H3,(H,10,11,13,14)
InChIKeyRPXGHTVTXMRQDI-UHFFFAOYSA-N
MW213.24 g/mol
LogP0.34
Rot. Bonds

About tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate

tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate (PubChem CID 139392415) has the molecular formula C9H15N3O3 and a molecular weight of 213.24 g/mol. Its IUPAC name is tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate.

Molecular Properties

Compound Nametert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate
PubChem CID139392415
Molecular FormulaC9H15N3O3
Molecular Weight213.24 g/mol
Exact Mass213.11
IUPAC Nametert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate
SMILESCN1CC(=O)N/C1=N\C(=O)OC(C)(C)C
InChIInChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)11-7-10-6(13)5-12(7)4/h5H2,1-4H3,(H,10,11,13,14)
InChIKeyRPXGHTVTXMRQDI-UHFFFAOYSA-N
XLogP0.34
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.24
LogP ≤ 50.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate?
The IUPAC name of tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate (CID 139392415) is tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate.
What is the SMILES notation for tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate?
The canonical SMILES for tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate is CN1CC(=O)N/C1=N\C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate?
The InChIKey is RPXGHTVTXMRQDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15N3O3/c1-9(2,3)15-8(14)11-7-10-6(13)5-12(7)4/h5H2,1-4H3,(H,10,11,13,14).
What are the key properties of tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate?
tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate has a molecular weight of 213.24 g/mol, XLogP of 0.34, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (NE)-N-(1-methyl-4-oxoimidazolidin-2-ylidene)carbamate is sourced from PubChem (CID 139392415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).