tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate

C24H31NO4 — CID 69000587

IUPACtert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
SMILESCC(Oc1cccc(Oc2ccccc2)c1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-18(22-15-8-9-16-25(22)23(26)29-24(2,3)4)27-20-13-10-14-21(17-20)28-19-11-6-5-7-12-19/h5-7,10-14,17-18,22H,8-9,15-16H2,1-4H3
InChIKeyJSNKUXAURIBZGY-UHFFFAOYSA-N
MW397.52 g/mol
LogP6.04
Rot. Bonds5

About tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate

tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate (PubChem CID 69000587) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
PubChem CID69000587
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Nametert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate
SMILESCC(Oc1cccc(Oc2ccccc2)c1)C1CCCCN1C(=O)OC(C)(C)C
InChIInChI=1S/C24H31NO4/c1-18(22-15-8-9-16-25(22)23(26)29-24(2,3)4)27-20-13-10-14-21(17-20)28-19-11-6-5-7-12-19/h5-7,10-14,17-18,22H,8-9,15-16H2,1-4H3
InChIKeyJSNKUXAURIBZGY-UHFFFAOYSA-N
XLogP6.04
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl (2S)-2-(diphenoxymethyl)pyrrolidine-1-carboxylate
CID 67148408
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]-2-phenylacetic acid
CID 58913468
tert-butyl 2-(1-hydroxy-1-phenylpropan-2-yl)piperidine-1-carboxylate
CID 103724645
tert-butyl 2-[hydroxy(phenyl)methyl]azepane-1-carboxylate
CID 21106393
2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]propanoic acid
CID 23091770
tert-butyl (2S)-2-[(1S)-2-methoxy-2-oxo-1-phenylethyl]piperidine-1-carboxylate
CID 11067588
[2-(1-phenoxyethyl)piperidin-1-yl]-phenylmethanone
CID 90696413
bicyclo[2.2.0]hexa-1,3,5-triene;tert-butyl 2-(2-oxo-1-phenoxypropyl)pyrrolidine-1-carboxylate
CID 68998686
tert-butyl 2-(1-anilinoethyl)pyrrolidine-1-carboxylate
CID 102537736
(2S)-2-(4-methylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-2-yl]acetic acid
CID 169028130
tert-butyl 2-[(1R)-1-hydroxyethyl]piperidine-1-carboxylate
CID 130691829
tert-butyl (2S)-2-[(1S)-1-hydroxyethyl]piperidine-1-carboxylate
CID 94855628

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate (CID 69000587) is tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate is CC(Oc1cccc(Oc2ccccc2)c1)C1CCCCN1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate?
The InChIKey is JSNKUXAURIBZGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4/c1-18(22-15-8-9-16-25(22)23(26)29-24(2,3)4)27-20-13-10-14-21(17-20)28-19-11-6-5-7-12-19/h5-7,10-14,17-18,22H,8-9,15-16H2,1-4H3.
What are the key properties of tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate?
tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 6.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-(3-phenoxyphenoxy)ethyl]piperidine-1-carboxylate is sourced from PubChem (CID 69000587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).