ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate

C21H28FNO5 — CID 67837872

IUPACethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate
SMILESCCOC(=O)C(=CO)CCN1CCC(C2(c3ccc(F)cc3)OCCO2)CC1
InChIInChI=1S/C21H28FNO5/c1-2-26-20(25)16(15-24)7-10-23-11-8-18(9-12-23)21(27-13-14-28-21)17-3-5-19(22)6-4-17/h3-6,15,18,24H,2,7-14H2,1H3
InChIKeyKPVRBTXOSBSDOJ-UHFFFAOYSA-N
MW393.46 g/mol
LogP3.13
Rot. Bonds7

About ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate

ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate (PubChem CID 67837872) has the molecular formula C21H28FNO5 and a molecular weight of 393.46 g/mol. Its IUPAC name is ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate
PubChem CID67837872
Molecular FormulaC21H28FNO5
Molecular Weight393.46 g/mol
Exact Mass393.20
IUPAC Nameethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate
SMILESCCOC(=O)C(=CO)CCN1CCC(C2(c3ccc(F)cc3)OCCO2)CC1
InChIInChI=1S/C21H28FNO5/c1-2-26-20(25)16(15-24)7-10-23-11-8-18(9-12-23)21(27-13-14-28-21)17-3-5-19(22)6-4-17/h3-6,15,18,24H,2,7-14H2,1H3
InChIKeyKPVRBTXOSBSDOJ-UHFFFAOYSA-N
XLogP3.13
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.46
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_D(5)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate?
The IUPAC name of ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate (CID 67837872) is ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate.
What is the SMILES notation for ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate?
The canonical SMILES for ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate is CCOC(=O)C(=CO)CCN1CCC(C2(c3ccc(F)cc3)OCCO2)CC1.
What is the InChIKey of ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate?
The InChIKey is KPVRBTXOSBSDOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FNO5/c1-2-26-20(25)16(15-24)7-10-23-11-8-18(9-12-23)21(27-13-14-28-21)17-3-5-19(22)6-4-17/h3-6,15,18,24H,2,7-14H2,1H3.
What are the key properties of ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate?
ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate has a molecular weight of 393.46 g/mol, XLogP of 3.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(hydroxymethylidene)butanoate is sourced from PubChem (CID 67837872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).