(3-imino-3-propanoyloxypropyl) propanoate

C9H15NO4 — CID 174466645

IUPAC(3-imino-3-propanoyloxypropyl) propanoate
SMILES[H]/N=C(\CCOC(=O)CC)OC(=O)CC
InChIInChI=1S/C9H15NO4/c1-3-8(11)13-6-5-7(10)14-9(12)4-2/h10H,3-6H2,1-2H3/b10-7+
InChIKeyQKKBAQPJIVXGNC-JXMROGBWSA-N
MW201.22 g/mol
LogP1.26
Rot. Bonds5

About (3-imino-3-propanoyloxypropyl) propanoate

(3-imino-3-propanoyloxypropyl) propanoate (PubChem CID 174466645) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is (3-imino-3-propanoyloxypropyl) propanoate.

Molecular Properties

Compound Name(3-imino-3-propanoyloxypropyl) propanoate
PubChem CID174466645
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Name(3-imino-3-propanoyloxypropyl) propanoate
SMILES[H]/N=C(\CCOC(=O)CC)OC(=O)CC
InChIInChI=1S/C9H15NO4/c1-3-8(11)13-6-5-7(10)14-9(12)4-2/h10H,3-6H2,1-2H3/b10-7+
InChIKeyQKKBAQPJIVXGNC-JXMROGBWSA-N
XLogP1.26
TPSA76.45 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.26
H-Bond Donors ≤ 51
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 (3-imino-3-propanoyloxypropyl) propanoate?
The IUPAC name of (3-imino-3-propanoyloxypropyl) propanoate (CID 174466645) is (3-imino-3-propanoyloxypropyl) propanoate.
What is the SMILES notation for (3-imino-3-propanoyloxypropyl) propanoate?
The canonical SMILES for (3-imino-3-propanoyloxypropyl) propanoate is [H]/N=C(\CCOC(=O)CC)OC(=O)CC.
What is the InChIKey of (3-imino-3-propanoyloxypropyl) propanoate?
The InChIKey is QKKBAQPJIVXGNC-JXMROGBWSA-N. The full InChI is InChI=1S/C9H15NO4/c1-3-8(11)13-6-5-7(10)14-9(12)4-2/h10H,3-6H2,1-2H3/b10-7+.
What are the key properties of (3-imino-3-propanoyloxypropyl) propanoate?
(3-imino-3-propanoyloxypropyl) propanoate has a molecular weight of 201.22 g/mol, XLogP of 1.26, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-imino-3-propanoyloxypropyl) propanoate is sourced from PubChem (CID 174466645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).