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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Related Compounds

5-[2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]ethyl]-2-methylsulfanyl-1H-pyrimidin-6-one
CID 19100878
(2E)-4-(4-ethylpiperazin-1-yl)-1-(4-fluorophenyl)-2-(hydroxymethylidene)butan-1-one
CID 118289568
(1S)-2-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-1-naphthalen-1-ylethanol
CID 67939505
1-(4-fluorophenyl)-2-(hydroxymethylidene)-4-(4-methylpiperazin-1-yl)butan-1-one
CID 118289532
1-[4-[2-(4-fluorophenyl)-1,3-dioxolan-2-yl]piperidin-1-yl]-2-(6-fluorospiro[1,2-dihydroindene-3,2'-1,3-dioxolane]-2-yl)ethanone
CID 10345280
ethyl 2-[[1-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperidin-4-yl]methylidene]pent-4-ynoate
CID 54402672
ethyl 5-[2-(4-fluorophenyl)morpholin-4-yl]pentanoate
CID 56875309
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
ethyl 3-(4-fluoroanilino)-1-azabicyclo[2.2.2]octane-3-carboxylate
CID 60992355
ethyl 5-(4-fluorophenyl)-5-hydroxy-1-methylazepane-4-carboxylate
CID 71216496
(4-fluorophenyl)-(1-propylpiperidin-4-yl)methanone
CID 21322169
ethyl 4-(4-fluorophenyl)piperazine-1-carboxylate
CID 4179359

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).