1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate

C16H28N2O7 — CID 20609412

IUPAC1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
SMILESCCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O7/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23/h6-11H2,1-5H3,(H,17,19)
InChIKeyIWGDHTZAASDDBA-UHFFFAOYSA-N
MW360.41 g/mol
LogP1.60
Rot. Bonds11

About 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate

1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate (PubChem CID 20609412) has the molecular formula C16H28N2O7 and a molecular weight of 360.41 g/mol. Its IUPAC name is 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate.

Molecular Properties

Compound Name1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
PubChem CID20609412
Molecular FormulaC16H28N2O7
Molecular Weight360.41 g/mol
Exact Mass360.19
IUPAC Name1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate
SMILESCCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC
InChIInChI=1S/C16H28N2O7/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23/h6-11H2,1-5H3,(H,17,19)
InChIKeyIWGDHTZAASDDBA-UHFFFAOYSA-N
XLogP1.60
TPSA124.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 51.60
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 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The IUPAC name of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate (CID 20609412) is 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate.
What is the SMILES notation for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The canonical SMILES for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate is CCCOC(=O)C(CCCC(C)(C)[N+](=O)[O-])(NC(C)=O)C(=O)OCC.
What is the InChIKey of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
The InChIKey is IWGDHTZAASDDBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N2O7/c1-6-11-25-14(21)16(17-12(3)19,13(20)24-7-2)10-8-9-15(4,5)18(22)23/h6-11H2,1-5H3,(H,17,19).
What are the key properties of 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate?
1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate has a molecular weight of 360.41 g/mol, XLogP of 1.60, 11 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-ethyl 3-O-propyl 2-acetamido-2-(4-methyl-4-nitropentyl)propanedioate is sourced from PubChem (CID 20609412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).