(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine

C16H21NO5 — CID 134157080

IUPAC(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine
SMILESCN1CCC(Oc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO.C4H4O4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,12H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOEVDJVCPDPJUPU-WLHGVMLRSA-N
MW307.35 g/mol
LogP1.87
Rot. Bonds4

About (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine

(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine (PubChem CID 134157080) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine.

Molecular Properties

Compound Name(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine
PubChem CID134157080
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Name(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine
SMILESCN1CCC(Oc2ccccc2)CC1.O=C(O)/C=C/C(=O)O
InChIInChI=1S/C12H17NO.C4H4O4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,12H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+
InChIKeyOEVDJVCPDPJUPU-WLHGVMLRSA-N
XLogP1.87
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.87
H-Bond Donors ≤ 52
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 (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine?
The IUPAC name of (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine (CID 134157080) is (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine.
What is the SMILES notation for (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine?
The canonical SMILES for (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine is CN1CCC(Oc2ccccc2)CC1.O=C(O)/C=C/C(=O)O.
What is the InChIKey of (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine?
The InChIKey is OEVDJVCPDPJUPU-WLHGVMLRSA-N. The full InChI is InChI=1S/C12H17NO.C4H4O4/c1-13-9-7-12(8-10-13)14-11-5-3-2-4-6-11;5-3(6)1-2-4(7)8/h2-6,12H,7-10H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+.
What are the key properties of (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine?
(E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine has a molecular weight of 307.35 g/mol, XLogP of 1.87, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-but-2-enedioic acid;1-methyl-4-phenoxypiperidine is sourced from PubChem (CID 134157080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).