(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

C12H21N3O6 — CID 54197774

IUPAC(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O6/c1-11(2,3)20-8(16)14-7(13)15(9(17)18)10(19)21-12(4,5)6/h1-6H3,(H,17,18)(H2,13,14,16)
InChIKeyPNBIYIBKMFJMMC-UHFFFAOYSA-N
MW303.32 g/mol
LogP2.15
Rot. Bonds

About (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid

(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (PubChem CID 54197774) has the molecular formula C12H21N3O6 and a molecular weight of 303.32 g/mol. Its IUPAC name is (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.

Molecular Properties

Compound Name(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
PubChem CID54197774
Molecular FormulaC12H21N3O6
Molecular Weight303.32 g/mol
Exact Mass303.14
IUPAC Name(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid
SMILESCC(C)(C)OC(=O)N=C(N)N(C(=O)O)C(=O)OC(C)(C)C
InChIInChI=1S/C12H21N3O6/c1-11(2,3)20-8(16)14-7(13)15(9(17)18)10(19)21-12(4,5)6/h1-6H3,(H,17,18)(H2,13,14,16)
InChIKeyPNBIYIBKMFJMMC-UHFFFAOYSA-N
XLogP2.15
TPSA131.52 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.32
LogP ≤ 52.15
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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Frequently Asked Questions

What is the IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The IUPAC name of (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid (CID 54197774) is (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid.
What is the SMILES notation for (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The canonical SMILES for (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is CC(C)(C)OC(=O)N=C(N)N(C(=O)O)C(=O)OC(C)(C)C.
What is the InChIKey of (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
The InChIKey is PNBIYIBKMFJMMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O6/c1-11(2,3)20-8(16)14-7(13)15(9(17)18)10(19)21-12(4,5)6/h1-6H3,(H,17,18)(H2,13,14,16).
What are the key properties of (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid?
(2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid has a molecular weight of 303.32 g/mol, XLogP of 2.15, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpropan-2-yl)oxycarbonyl-[N'-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamic acid is sourced from PubChem (CID 54197774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).