(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine

C20H26ClNO6 — CID 6438246

IUPAC(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine
SMILESClc1ccc(OCC2(CN3CCCCC3)COC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22ClNO2.C4H4O4/c17-14-4-6-15(7-5-14)20-13-16(11-19-12-16)10-18-8-2-1-3-9-18;5-3(6)1-2-4(7)8/h4-7H,1-3,8-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVGZHKWWTKYAESM-BTJKTKAUSA-N
MW411.88 g/mol
LogP2.93
Rot. Bonds7

About (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine

(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine (PubChem CID 6438246) has the molecular formula C20H26ClNO6 and a molecular weight of 411.88 g/mol. Its IUPAC name is (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine.

Molecular Properties

Compound Name(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine
PubChem CID6438246
Molecular FormulaC20H26ClNO6
Molecular Weight411.88 g/mol
Exact Mass411.14
IUPAC Name(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine
SMILESClc1ccc(OCC2(CN3CCCCC3)COC2)cc1.O=C(O)/C=C\C(=O)O
InChIInChI=1S/C16H22ClNO2.C4H4O4/c17-14-4-6-15(7-5-14)20-13-16(11-19-12-16)10-18-8-2-1-3-9-18;5-3(6)1-2-4(7)8/h4-7H,1-3,8-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyVGZHKWWTKYAESM-BTJKTKAUSA-N
XLogP2.93
TPSA96.30 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.88
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[(4-chlorophenoxy)methyl]-1-(2-pyrrolidin-1-ylacetyl)piperidin-4-yl]-1-morpholin-4-ylethanone
CID 110080381
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-(phenoxymethyl)oxetan-3-yl]methyl]ethanamine
CID 6438271
[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl-trimethylazanium bromide
CID 19946
2-[1-[2-(4-chlorophenoxy)acetyl]-4-[(4-chlorophenoxy)methyl]piperidin-4-yl]-1-piperidin-1-ylethanone
CID 110080615
1-[(4-chlorophenoxy)methyl]cyclohexane-1-carboxylic acid
CID 82134215
(Z)-but-2-enedioic acid;N-ethyl-N-[[3-[(4-nitrophenoxy)methyl]oxetan-3-yl]methyl]ethanamine
CID 6438277
bis((Z)-but-2-enedioic acid);1-[[4-methoxy-2-(piperidin-1-ylmethyl)phenyl]methyl]piperidine
CID 86737178
1-[(4-chlorophenoxy)methyl]cyclopentane-1-carboxylic acid
CID 82132012
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
2-[(3S)-1-[2-(4-chlorophenoxy)acetyl]-3-[(4-chlorophenoxy)methyl]piperidin-3-yl]-1-piperidin-1-ylethanone
CID 125010185
2-(4-chlorophenoxy)-N-[[4-(piperidin-1-ylmethyl)phenyl]methyl]acetamide
CID 8544780

Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine?
The IUPAC name of (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine (CID 6438246) is (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine.
What is the SMILES notation for (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine?
The canonical SMILES for (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine is Clc1ccc(OCC2(CN3CCCCC3)COC2)cc1.O=C(O)/C=C\C(=O)O.
What is the InChIKey of (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine?
The InChIKey is VGZHKWWTKYAESM-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H22ClNO2.C4H4O4/c17-14-4-6-15(7-5-14)20-13-16(11-19-12-16)10-18-8-2-1-3-9-18;5-3(6)1-2-4(7)8/h4-7H,1-3,8-13H2;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine?
(Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine has a molecular weight of 411.88 g/mol, XLogP of 2.93, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioic acid;1-[[3-[(4-chlorophenoxy)methyl]oxetan-3-yl]methyl]piperidine is sourced from PubChem (CID 6438246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).