ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate

C24H38N2O3 — CID 57181801

IUPACethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate
SMILESCCCCCCC=C(NOCCN1CCC[C@@H](C(=O)OCC)C1)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-3-5-6-7-11-16-23(21-13-9-8-10-14-21)25-29-19-18-26-17-12-15-22(20-26)24(27)28-4-2/h8-10,13-14,16,22,25H,3-7,11-12,15,17-20H2,1-2H3/t22-/m1/s1
InChIKeyJEQWIXKYRMMWNW-JOCHJYFZSA-N
MW402.58 g/mol
LogP4.79
Rot. Bonds13

About ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate

ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate (PubChem CID 57181801) has the molecular formula C24H38N2O3 and a molecular weight of 402.58 g/mol. Its IUPAC name is ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate
PubChem CID57181801
Molecular FormulaC24H38N2O3
Molecular Weight402.58 g/mol
Exact Mass402.29
IUPAC Nameethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate
SMILESCCCCCCC=C(NOCCN1CCC[C@@H](C(=O)OCC)C1)c1ccccc1
InChIInChI=1S/C24H38N2O3/c1-3-5-6-7-11-16-23(21-13-9-8-10-14-21)25-29-19-18-26-17-12-15-22(20-26)24(27)28-4-2/h8-10,13-14,16,22,25H,3-7,11-12,15,17-20H2,1-2H3/t22-/m1/s1
InChIKeyJEQWIXKYRMMWNW-JOCHJYFZSA-N
XLogP4.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.58
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate (CID 57181801) is ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate is CCCCCCC=C(NOCCN1CCC[C@@H](C(=O)OCC)C1)c1ccccc1.
What is the InChIKey of ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate?
The InChIKey is JEQWIXKYRMMWNW-JOCHJYFZSA-N. The full InChI is InChI=1S/C24H38N2O3/c1-3-5-6-7-11-16-23(21-13-9-8-10-14-21)25-29-19-18-26-17-12-15-22(20-26)24(27)28-4-2/h8-10,13-14,16,22,25H,3-7,11-12,15,17-20H2,1-2H3/t22-/m1/s1.
What are the key properties of ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate?
ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate has a molecular weight of 402.58 g/mol, XLogP of 4.79, 13 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[2-(1-phenyloct-1-enylamino)oxyethyl]piperidine-3-carboxylate is sourced from PubChem (CID 57181801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).