2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid

C11H17NO6 — CID 174585902

IUPAC2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid
SMILESCC(C)(C)OC(=O)N=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-5-4-7(9(15)16)6-8(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyUFOSTRGRNMIWHY-UHFFFAOYSA-N
MW259.26 g/mol
LogP1.56
Rot. Bonds5

About 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid

2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid (PubChem CID 174585902) has the molecular formula C11H17NO6 and a molecular weight of 259.26 g/mol. Its IUPAC name is 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid.

Molecular Properties

Compound Name2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid
PubChem CID174585902
Molecular FormulaC11H17NO6
Molecular Weight259.26 g/mol
Exact Mass259.11
IUPAC Name2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid
SMILESCC(C)(C)OC(=O)N=CCC(CC(=O)O)C(=O)O
InChIInChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-5-4-7(9(15)16)6-8(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16)
InChIKeyUFOSTRGRNMIWHY-UHFFFAOYSA-N
XLogP1.56
TPSA113.26 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 51.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid?
The IUPAC name of 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid (CID 174585902) is 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid.
What is the SMILES notation for 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid?
The canonical SMILES for 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid is CC(C)(C)OC(=O)N=CCC(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid?
The InChIKey is UFOSTRGRNMIWHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO6/c1-11(2,3)18-10(17)12-5-4-7(9(15)16)6-8(13)14/h5,7H,4,6H2,1-3H3,(H,13,14)(H,15,16).
What are the key properties of 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid?
2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid has a molecular weight of 259.26 g/mol, XLogP of 1.56, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2-methylpropan-2-yl)oxycarbonylimino]ethyl]butanedioic acid is sourced from PubChem (CID 174585902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).