ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate

C20H28N2O4 — CID 89283736

IUPACethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COCC2CCN(c3ccc(C=O)cn3)CC2)CCC1
InChIInChI=1S/C20H28N2O4/c1-2-26-19(24)20(8-3-9-20)15-25-14-16-6-10-22(11-7-16)18-5-4-17(13-23)12-21-18/h4-5,12-13,16H,2-3,6-11,14-15H2,1H3
InChIKeyJKUOQCQRMARMSW-UHFFFAOYSA-N
MW360.45 g/mol
LogP2.86
Rot. Bonds8

About ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate

ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate (PubChem CID 89283736) has the molecular formula C20H28N2O4 and a molecular weight of 360.45 g/mol. Its IUPAC name is ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate
PubChem CID89283736
Molecular FormulaC20H28N2O4
Molecular Weight360.45 g/mol
Exact Mass360.20
IUPAC Nameethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate
SMILESCCOC(=O)C1(COCC2CCN(c3ccc(C=O)cn3)CC2)CCC1
InChIInChI=1S/C20H28N2O4/c1-2-26-19(24)20(8-3-9-20)15-25-14-16-6-10-22(11-7-16)18-5-4-17(13-23)12-21-18/h4-5,12-13,16H,2-3,6-11,14-15H2,1H3
InChIKeyJKUOQCQRMARMSW-UHFFFAOYSA-N
XLogP2.86
TPSA68.73 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.45
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate?
The IUPAC name of ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate (CID 89283736) is ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate.
What is the SMILES notation for ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate?
The canonical SMILES for ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate is CCOC(=O)C1(COCC2CCN(c3ccc(C=O)cn3)CC2)CCC1.
What is the InChIKey of ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate?
The InChIKey is JKUOQCQRMARMSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4/c1-2-26-19(24)20(8-3-9-20)15-25-14-16-6-10-22(11-7-16)18-5-4-17(13-23)12-21-18/h4-5,12-13,16H,2-3,6-11,14-15H2,1H3.
What are the key properties of ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate?
ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate has a molecular weight of 360.45 g/mol, XLogP of 2.86, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[1-(5-formyl-2-pyridinyl)piperidin-4-yl]methoxymethyl]cyclobutane-1-carboxylate is sourced from PubChem (CID 89283736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).