butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

C11H17NO4 — CID 13041077

IUPACbutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCCCC(=O)OCOC(=O)C1=CCNCC1
InChIInChI=1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3
InChIKeyKTTYCCHHKLNNMY-UHFFFAOYSA-N
MW227.26 g/mol
LogP0.75
Rot. Bonds5

About butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate

butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate (PubChem CID 13041077) has the molecular formula C11H17NO4 and a molecular weight of 227.26 g/mol. Its IUPAC name is butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate.

Molecular Properties

Compound Namebutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
PubChem CID13041077
Molecular FormulaC11H17NO4
Molecular Weight227.26 g/mol
Exact Mass227.12
IUPAC Namebutanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate
SMILESCCCC(=O)OCOC(=O)C1=CCNCC1
InChIInChI=1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3
InChIKeyKTTYCCHHKLNNMY-UHFFFAOYSA-N
XLogP0.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 50.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The IUPAC name of butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate (CID 13041077) is butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate.
What is the SMILES notation for butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The canonical SMILES for butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate is CCCC(=O)OCOC(=O)C1=CCNCC1.
What is the InChIKey of butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
The InChIKey is KTTYCCHHKLNNMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17NO4/c1-2-3-10(13)15-8-16-11(14)9-4-6-12-7-5-9/h4,12H,2-3,5-8H2,1H3.
What are the key properties of butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate?
butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate has a molecular weight of 227.26 g/mol, XLogP of 0.75, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butanoyloxymethyl 1,2,3,6-tetrahydropyridine-4-carboxylate is sourced from PubChem (CID 13041077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).