ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate

C24H31NO4 — CID 40800660

IUPACethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCCOc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H31NO4/c1-2-27-24(26)21-10-6-15-25(18-21)16-7-17-28-22-11-13-23(14-12-22)29-19-20-8-4-3-5-9-20/h3-5,8-9,11-14,21H,2,6-7,10,15-19H2,1H3/t21-/m1/s1
InChIKeyAULVKAQULIYBLC-OAQYLSRUSA-N
MW397.52 g/mol
LogP4.31
Rot. Bonds10

About ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate

ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate (PubChem CID 40800660) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
PubChem CID40800660
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nameethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate
SMILESCCOC(=O)[C@@H]1CCCN(CCCOc2ccc(OCc3ccccc3)cc2)C1
InChIInChI=1S/C24H31NO4/c1-2-27-24(26)21-10-6-15-25(18-21)16-7-17-28-22-11-13-23(14-12-22)29-19-20-8-4-3-5-9-20/h3-5,8-9,11-14,21H,2,6-7,10,15-19H2,1H3/t21-/m1/s1
InChIKeyAULVKAQULIYBLC-OAQYLSRUSA-N
XLogP4.31
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-3-carboxylate
CID 2846092
ethyl 1-(3-phenylpropyl)piperidine-3-carboxylate;hydrochloride
CID 6603291
ethyl 1-[2-(4-methylphenoxy)ethyl]piperidine-3-carboxylate
CID 6459024
ethyl (3S)-1-(2-phenylethyl)piperidine-3-carboxylate
CID 783175
ethyl 1-[2-(4-prop-2-enoxyphenoxy)ethyl]piperidine-3-carboxylate;hydrochloride
CID 6460264
ethyl 1-(3-phenylpropyl)pyrrolidine-3-carboxylate
CID 139211005
ethyl 1-[(4-phenylmethoxyphenyl)methyl]piperidine-4-carboxylate;oxalic acid
CID 23724214
ethyl 1-[2-[2-(2-benzylphenyl)ethoxy]ethyl]piperidine-3-carboxylate
CID 57031215
ethyl 1-(5,5-diphenylpent-4-enyl)piperidine-3-carboxylate
CID 54436757
ethyl (3S)-1-[2-(3-chlorophenoxy)ethyl]piperidine-3-carboxylate
CID 27186879
(3R)-1-(4-phenoxybutyl)piperidine-3-carboxylic acid;hydrochloride
CID 67723520
ethyl (3S)-1-hexylpiperidine-3-carboxylate
CID 81337885

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate?
The IUPAC name of ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate (CID 40800660) is ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate is CCOC(=O)[C@@H]1CCCN(CCCOc2ccc(OCc3ccccc3)cc2)C1.
What is the InChIKey of ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate?
The InChIKey is AULVKAQULIYBLC-OAQYLSRUSA-N. The full InChI is InChI=1S/C24H31NO4/c1-2-27-24(26)21-10-6-15-25(18-21)16-7-17-28-22-11-13-23(14-12-22)29-19-20-8-4-3-5-9-20/h3-5,8-9,11-14,21H,2,6-7,10,15-19H2,1H3/t21-/m1/s1.
What are the key properties of ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate?
ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.31, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-1-[3-(4-phenylmethoxyphenoxy)propyl]piperidine-3-carboxylate is sourced from PubChem (CID 40800660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).