(E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid

C28H35NO8 — CID 70229977

About (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid

(E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid (PubChem CID 70229977) has the molecular formula C28H35NO8 and a molecular weight of 513.59 g/mol. Its IUPAC name is (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid.

Molecular Properties

• Compound Name: (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid
• PubChem CID: 70229977
• Molecular Formula: C28H35NO8
• Molecular Weight: 513.59 g/mol
• Exact Mass: 513.24
• IUPAC Name: (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid
• SMILES: COc1cccc(C(CCOCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2)c1.O=C(O)/C=C/C(=O)O
• InChI: InChI=1S/C24H31NO4.C4H4O4/c1-28-22-11-5-9-20(17-22)23(19-7-3-2-4-8-19)12-15-29-16-14-25-13-6-10-21(18-25)24(26)27;5-3(6)1-2-4(7)8/h2-5,7-9,11,17,21,23H,6,10,12-16,18H2,1H3,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,23?;/m1./s1
• InChIKey: TWVLLLRIEPJUHB-LWVFNDBTSA-N
• XLogP: 3.74
• TPSA: 133.60 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	513.59
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid?

The IUPAC name of (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid (CID 70229977) is (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid.

What is the SMILES notation for (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid?

The canonical SMILES for (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid is COc1cccc(C(CCOCCN2CCC[C@@H](C(=O)O)C2)c2ccccc2)c1.O=C(O)/C=C/C(=O)O.

What is the InChIKey of (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid?

The InChIKey is TWVLLLRIEPJUHB-LWVFNDBTSA-N. The full InChI is InChI=1S/C24H31NO4.C4H4O4/c1-28-22-11-5-9-20(17-22)23(19-7-3-2-4-8-19)12-15-29-16-14-25-13-6-10-21(18-25)24(26)27;5-3(6)1-2-4(7)8/h2-5,7-9,11,17,21,23H,6,10,12-16,18H2,1H3,(H,26,27);1-2H,(H,5,6)(H,7,8)/b;2-1+/t21-,23?;/m1./s1.

What are the key properties of (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid?

(E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid has a molecular weight of 513.59 g/mol, XLogP of 3.74, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-but-2-enedioic acid;(3R)-1-[2-[3-(3-methoxyphenyl)-3-phenylpropoxy]ethyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 70229977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).