benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate

C21H25NO3 — CID 86321634

IUPACbenzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCC[C@@H]2CCCCN2)cc1
InChIInChI=1S/C21H25NO3/c23-21(25-16-17-6-2-1-3-7-17)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-22-19/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2/t19-/m0/s1
InChIKeyZWZWUUNSPZEBBS-IBGZPJMESA-N
MW339.44 g/mol
LogP3.95
Rot. Bonds7

About benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate

benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate (PubChem CID 86321634) has the molecular formula C21H25NO3 and a molecular weight of 339.44 g/mol. Its IUPAC name is benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate.

Molecular Properties

Compound Namebenzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
PubChem CID86321634
Molecular FormulaC21H25NO3
Molecular Weight339.44 g/mol
Exact Mass339.18
IUPAC Namebenzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate
SMILESO=C(OCc1ccccc1)c1ccc(OCC[C@@H]2CCCCN2)cc1
InChIInChI=1S/C21H25NO3/c23-21(25-16-17-6-2-1-3-7-17)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-22-19/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2/t19-/m0/s1
InChIKeyZWZWUUNSPZEBBS-IBGZPJMESA-N
XLogP3.95
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.44
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoic acid
CID 94751423
4-(2-piperidin-2-ylethoxy)benzamide
CID 43150005
2-[2-(4-benzylphenoxy)ethyl]piperidine;hydrochloride
CID 56830376
1-[4-[2-[(2R)-piperidin-2-yl]ethoxy]phenyl]ethanone
CID 86320597
2-[(2S)-piperidin-2-yl]ethyl 2-phenylacetate
CID 86319530
(2S)-2-[2-(4-phenylphenoxy)ethyl]piperidine
CID 28749943
(4-fluorophenyl)-[4-(2-piperidin-2-ylethoxy)phenyl]methanone;hydrochloride
CID 70091402
2-piperidin-2-ylethyl 4-aminobenzoate;hydrochloride
CID 73013054
benzyl 3-[(2S)-pyrrolidin-2-yl]propanoate
CID 58375773
1-[4-(3-phenoxypropoxy)phenyl]-2-piperidin-2-ylethanone
CID 22237356
[4-[2-[4-(benzoyloxymethyl)phenoxy]ethoxy]phenyl]methyl benzoate
CID 175261342
2-methyl-4-(2-piperidin-2-ylethoxy)benzamide
CID 81276506

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate?
The IUPAC name of benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate (CID 86321634) is benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate.
What is the SMILES notation for benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate?
The canonical SMILES for benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate is O=C(OCc1ccccc1)c1ccc(OCC[C@@H]2CCCCN2)cc1.
What is the InChIKey of benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate?
The InChIKey is ZWZWUUNSPZEBBS-IBGZPJMESA-N. The full InChI is InChI=1S/C21H25NO3/c23-21(25-16-17-6-2-1-3-7-17)18-9-11-20(12-10-18)24-15-13-19-8-4-5-14-22-19/h1-3,6-7,9-12,19,22H,4-5,8,13-16H2/t19-/m0/s1.
What are the key properties of benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate?
benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate has a molecular weight of 339.44 g/mol, XLogP of 3.95, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl 4-[2-[(2S)-piperidin-2-yl]ethoxy]benzoate is sourced from PubChem (CID 86321634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).