[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

C24H31NO4 — CID 175287660

IUPAC[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC[C@H]1CCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H31NO4/c1-24(2,3)23(26)29-25-16-8-7-10-19(25)15-17-27-21-13-9-14-22(18-21)28-20-11-5-4-6-12-20/h4-6,9,11-14,18-19H,7-8,10,15-17H2,1-3H3/t19-/m0/s1
InChIKeyQFHIVPDGCABJBV-IBGZPJMESA-N
MW397.52 g/mol
LogP5.61
Rot. Bonds7

About [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate

[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (PubChem CID 175287660) has the molecular formula C24H31NO4 and a molecular weight of 397.52 g/mol. Its IUPAC name is [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.

Molecular Properties

Compound Name[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
PubChem CID175287660
Molecular FormulaC24H31NO4
Molecular Weight397.52 g/mol
Exact Mass397.23
IUPAC Name[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate
SMILESCC(C)(C)C(=O)ON1CCCC[C@H]1CCOc1cccc(Oc2ccccc2)c1
InChIInChI=1S/C24H31NO4/c1-24(2,3)23(26)29-25-16-8-7-10-19(25)15-17-27-21-13-9-14-22(18-21)28-20-11-5-4-6-12-20/h4-6,9,11-14,18-19H,7-8,10,15-17H2,1-3H3/t19-/m0/s1
InChIKeyQFHIVPDGCABJBV-IBGZPJMESA-N
XLogP5.61
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.52
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate with MolForge

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Related Compounds

3-[2-(1-methylpyrrolidin-2-yl)ethoxy]benzoic acid
CID 102823660
tert-butyl (2R)-2-[2-[3-(trifluoromethyl)phenoxy]ethyl]piperidine-1-carboxylate
CID 86327071
1-methyl-2-(2-phenoxyethyl)piperidine
CID 23339547
2-[2-(3-methoxyphenoxy)ethyl]-1-methylpiperidine
CID 70628177
3-(3-phenoxyphenoxy)propyl cyclopropanecarboxylate
CID 70637741
1-[3-[2-(1-methylpyrrolidin-2-yl)ethoxy]phenyl]ethanone
CID 79168162
2-[2-(3-ethylphenoxy)ethyl]-1-methylpiperidine
CID 103616830
3-[(2-ethylpiperidin-1-yl)methoxy]benzoic acid
CID 22685322
(1R)-1-[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]ethanol
CID 107912832
[3-[2-(1-methylpiperidin-2-yl)ethoxy]phenyl]methanamine
CID 106485036
1-(2-ethylpiperidin-1-yl)-4-phenoxybutan-1-one
CID 2914939
(2-hydroxypyrrolidin-1-yl) 2,2-dimethylpropanoate
CID 130129550

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The IUPAC name of [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate (CID 175287660) is [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate.
What is the SMILES notation for [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The canonical SMILES for [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is CC(C)(C)C(=O)ON1CCCC[C@H]1CCOc1cccc(Oc2ccccc2)c1.
What is the InChIKey of [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
The InChIKey is QFHIVPDGCABJBV-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31NO4/c1-24(2,3)23(26)29-25-16-8-7-10-19(25)15-17-27-21-13-9-14-22(18-21)28-20-11-5-4-6-12-20/h4-6,9,11-14,18-19H,7-8,10,15-17H2,1-3H3/t19-/m0/s1.
What are the key properties of [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate?
[(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate has a molecular weight of 397.52 g/mol, XLogP of 5.61, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-[2-(3-phenoxyphenoxy)ethyl]piperidin-1-yl] 2,2-dimethylpropanoate is sourced from PubChem (CID 175287660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).