3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

C9H15NO5 — CID 121486605

IUPAC3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCCCN)COC(=O)OC1
InChIInChI=1S/C9H15NO5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10/h2-6,10H2,1H3
InChIKeyNVXDLMNRAHKKNE-UHFFFAOYSA-N
MW217.22 g/mol
LogP0.05
Rot. Bonds4

About 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate

3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (PubChem CID 121486605) has the molecular formula C9H15NO5 and a molecular weight of 217.22 g/mol. Its IUPAC name is 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.

Molecular Properties

Compound Name3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
PubChem CID121486605
Molecular FormulaC9H15NO5
Molecular Weight217.22 g/mol
Exact Mass217.10
IUPAC Name3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate
SMILESCC1(C(=O)OCCCN)COC(=O)OC1
InChIInChI=1S/C9H15NO5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10/h2-6,10H2,1H3
InChIKeyNVXDLMNRAHKKNE-UHFFFAOYSA-N
XLogP0.05
TPSA87.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The IUPAC name of 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate (CID 121486605) is 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate.
What is the SMILES notation for 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The canonical SMILES for 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is CC1(C(=O)OCCCN)COC(=O)OC1.
What is the InChIKey of 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
The InChIKey is NVXDLMNRAHKKNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO5/c1-9(5-14-8(12)15-6-9)7(11)13-4-2-3-10/h2-6,10H2,1H3.
What are the key properties of 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate?
3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate has a molecular weight of 217.22 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-aminopropyl 5-methyl-2-oxo-1,3-dioxane-5-carboxylate is sourced from PubChem (CID 121486605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).