but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine

C21H22FNO5 — CID 70513906

IUPACbut-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
SMILESFc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H18FNO.C4H4O4/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13;5-3(6)1-2-4(7)8/h1-9,16-17,19H,10-12H2;1-2H,(H,5,6)(H,7,8)/t16-,17+;/m0./s1
InChIKeyDIMQIFGWVWXWGL-MCJVGQIASA-N
MW387.41 g/mol
LogP3.06
Rot. Bonds5

About but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine

but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine (PubChem CID 70513906) has the molecular formula C21H22FNO5 and a molecular weight of 387.41 g/mol. Its IUPAC name is but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine.

Molecular Properties

Compound Namebut-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
PubChem CID70513906
Molecular FormulaC21H22FNO5
Molecular Weight387.41 g/mol
Exact Mass387.15
IUPAC Namebut-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine
SMILESFc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C17H18FNO.C4H4O4/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13;5-3(6)1-2-4(7)8/h1-9,16-17,19H,10-12H2;1-2H,(H,5,6)(H,7,8)/t16-,17+;/m0./s1
InChIKeyDIMQIFGWVWXWGL-MCJVGQIASA-N
XLogP3.06
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.41
LogP ≤ 53.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine?
The IUPAC name of but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine (CID 70513906) is but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine.
What is the SMILES notation for but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine?
The canonical SMILES for but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine is Fc1ccc(O[C@@H]2CCNC[C@H]2c2ccccc2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine?
The InChIKey is DIMQIFGWVWXWGL-MCJVGQIASA-N. The full InChI is InChI=1S/C17H18FNO.C4H4O4/c18-14-6-8-15(9-7-14)20-17-10-11-19-12-16(17)13-4-2-1-3-5-13;5-3(6)1-2-4(7)8/h1-9,16-17,19H,10-12H2;1-2H,(H,5,6)(H,7,8)/t16-,17+;/m0./s1.
What are the key properties of but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine?
but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine has a molecular weight of 387.41 g/mol, XLogP of 3.06, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;(3R,4R)-4-(4-fluorophenoxy)-3-phenylpiperidine is sourced from PubChem (CID 70513906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).