dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate

C13H22N2O7 — CID 59887533

IUPACdimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
SMILESCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OC
InChIInChI=1S/C13H22N2O7/c1-9(16)14-13(10(17)21-4,11(18)22-5)8-6-7-12(2,3)15(19)20/h6-8H2,1-5H3,(H,14,16)
InChIKeyNQHFWYHUOYGWBK-UHFFFAOYSA-N
MW318.33 g/mol
LogP0.43
Rot. Bonds8

About dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate

dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate (PubChem CID 59887533) has the molecular formula C13H22N2O7 and a molecular weight of 318.33 g/mol. Its IUPAC name is dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate.

Molecular Properties

Compound Namedimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
PubChem CID59887533
Molecular FormulaC13H22N2O7
Molecular Weight318.33 g/mol
Exact Mass318.14
IUPAC Namedimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
SMILESCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OC
InChIInChI=1S/C13H22N2O7/c1-9(16)14-13(10(17)21-4,11(18)22-5)8-6-7-12(2,3)15(19)20/h6-8H2,1-5H3,(H,14,16)
InChIKeyNQHFWYHUOYGWBK-UHFFFAOYSA-N
XLogP0.43
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The IUPAC name of dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate (CID 59887533) is dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate.
What is the SMILES notation for dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The canonical SMILES for dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate is COC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OC.
What is the InChIKey of dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The InChIKey is NQHFWYHUOYGWBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H22N2O7/c1-9(16)14-13(10(17)21-4,11(18)22-5)8-6-7-12(2,3)15(19)20/h6-8H2,1-5H3,(H,14,16).
What are the key properties of dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate has a molecular weight of 318.33 g/mol, XLogP of 0.43, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate is sourced from PubChem (CID 59887533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).