1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate

C10H15NO5 — CID 137371628

IUPAC1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate
SMILESCOC(=O)CC(=O)OC(=O)N1CCCCC1
InChIInChI=1S/C10H15NO5/c1-15-8(12)7-9(13)16-10(14)11-5-3-2-4-6-11/h2-7H2,1H3
InChIKeyYTYSQJXOZNPANR-UHFFFAOYSA-N
MW229.23 g/mol
LogP0.70
Rot. Bonds2

About 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate

1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate (PubChem CID 137371628) has the molecular formula C10H15NO5 and a molecular weight of 229.23 g/mol. Its IUPAC name is 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate.

Molecular Properties

Compound Name1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate
PubChem CID137371628
Molecular FormulaC10H15NO5
Molecular Weight229.23 g/mol
Exact Mass229.10
IUPAC Name1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate
SMILESCOC(=O)CC(=O)OC(=O)N1CCCCC1
InChIInChI=1S/C10H15NO5/c1-15-8(12)7-9(13)16-10(14)11-5-3-2-4-6-11/h2-7H2,1H3
InChIKeyYTYSQJXOZNPANR-UHFFFAOYSA-N
XLogP0.70
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.23
LogP ≤ 50.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate?
The IUPAC name of 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate (CID 137371628) is 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate.
What is the SMILES notation for 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate?
The canonical SMILES for 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate is COC(=O)CC(=O)OC(=O)N1CCCCC1.
What is the InChIKey of 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate?
The InChIKey is YTYSQJXOZNPANR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO5/c1-15-8(12)7-9(13)16-10(14)11-5-3-2-4-6-11/h2-7H2,1H3.
What are the key properties of 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate?
1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate has a molecular weight of 229.23 g/mol, XLogP of 0.70, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(piperidine-1-carbonyl) propanedioate is sourced from PubChem (CID 137371628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).