ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate

C22H34N2O4 — CID 56993878

IUPACethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCONC(=CCCCOC)c2ccccc2)C1
InChIInChI=1S/C22H34N2O4/c1-3-27-22(25)20-12-9-14-24(18-20)15-17-28-23-21(13-7-8-16-26-2)19-10-5-4-6-11-19/h4-6,10-11,13,20,23H,3,7-9,12,14-18H2,1-2H3/t20-/m1/s1
InChIKeyTWPPSMFKVQQWQW-HXUWFJFHSA-N
MW390.52 g/mol
LogP3.25
Rot. Bonds12

About ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate (PubChem CID 56993878) has the molecular formula C22H34N2O4 and a molecular weight of 390.52 g/mol. Its IUPAC name is ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate
PubChem CID56993878
Molecular FormulaC22H34N2O4
Molecular Weight390.52 g/mol
Exact Mass390.25
IUPAC Nameethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCONC(=CCCCOC)c2ccccc2)C1
InChIInChI=1S/C22H34N2O4/c1-3-27-22(25)20-12-9-14-24(18-20)15-17-28-23-21(13-7-8-16-26-2)19-10-5-4-6-11-19/h4-6,10-11,13,20,23H,3,7-9,12,14-18H2,1-2H3/t20-/m1/s1
InChIKeyTWPPSMFKVQQWQW-HXUWFJFHSA-N
XLogP3.25
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.52
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate (CID 56993878) is ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCONC(=CCCCOC)c2ccccc2)C1.
What is the InChIKey of ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate?
The InChIKey is TWPPSMFKVQQWQW-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H34N2O4/c1-3-27-22(25)20-12-9-14-24(18-20)15-17-28-23-21(13-7-8-16-26-2)19-10-5-4-6-11-19/h4-6,10-11,13,20,23H,3,7-9,12,14-18H2,1-2H3/t20-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate has a molecular weight of 390.52 g/mol, XLogP of 3.25, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-[(5-methoxy-1-phenylpent-1-enyl)amino]oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 56993878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).