ethyl 3,4,4-trimethoxypiperidine-1-carboxylate

C11H21NO5 — CID 3019431

IUPACethyl 3,4,4-trimethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OC)(OC)C(OC)C1
InChIInChI=1S/C11H21NO5/c1-5-17-10(13)12-7-6-11(15-3,16-4)9(8-12)14-2/h9H,5-8H2,1-4H3
InChIKeyIRFADAQNHJWEIN-UHFFFAOYSA-N
MW247.29 g/mol
LogP0.85
Rot. Bonds4

About ethyl 3,4,4-trimethoxypiperidine-1-carboxylate

ethyl 3,4,4-trimethoxypiperidine-1-carboxylate (PubChem CID 3019431) has the molecular formula C11H21NO5 and a molecular weight of 247.29 g/mol. Its IUPAC name is ethyl 3,4,4-trimethoxypiperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3,4,4-trimethoxypiperidine-1-carboxylate
PubChem CID3019431
Molecular FormulaC11H21NO5
Molecular Weight247.29 g/mol
Exact Mass247.14
IUPAC Nameethyl 3,4,4-trimethoxypiperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(OC)(OC)C(OC)C1
InChIInChI=1S/C11H21NO5/c1-5-17-10(13)12-7-6-11(15-3,16-4)9(8-12)14-2/h9H,5-8H2,1-4H3
InChIKeyIRFADAQNHJWEIN-UHFFFAOYSA-N
XLogP0.85
TPSA57.23 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.85
H-Bond Donors ≤ 50
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 ethyl 3,4,4-trimethoxypiperidine-1-carboxylate?
The IUPAC name of ethyl 3,4,4-trimethoxypiperidine-1-carboxylate (CID 3019431) is ethyl 3,4,4-trimethoxypiperidine-1-carboxylate.
What is the SMILES notation for ethyl 3,4,4-trimethoxypiperidine-1-carboxylate?
The canonical SMILES for ethyl 3,4,4-trimethoxypiperidine-1-carboxylate is CCOC(=O)N1CCC(OC)(OC)C(OC)C1.
What is the InChIKey of ethyl 3,4,4-trimethoxypiperidine-1-carboxylate?
The InChIKey is IRFADAQNHJWEIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO5/c1-5-17-10(13)12-7-6-11(15-3,16-4)9(8-12)14-2/h9H,5-8H2,1-4H3.
What are the key properties of ethyl 3,4,4-trimethoxypiperidine-1-carboxylate?
ethyl 3,4,4-trimethoxypiperidine-1-carboxylate has a molecular weight of 247.29 g/mol, XLogP of 0.85, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,4,4-trimethoxypiperidine-1-carboxylate is sourced from PubChem (CID 3019431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).