[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate

C17H25NO3 — CID 138473439

IUPAC[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate
SMILESCCC[C@H]1CCC[C@H]([C@H](O)c2cccc(OC(C)=O)c2)N1
InChIInChI=1S/C17H25NO3/c1-3-6-14-8-5-10-16(18-14)17(20)13-7-4-9-15(11-13)21-12(2)19/h4,7,9,11,14,16-18,20H,3,5-6,8,10H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyPTYPRYALMSMDMO-USXIJHARSA-N
MW291.39 g/mol
LogP2.96
Rot. Bonds5

About [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate

[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate (PubChem CID 138473439) has the molecular formula C17H25NO3 and a molecular weight of 291.39 g/mol. Its IUPAC name is [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate
PubChem CID138473439
Molecular FormulaC17H25NO3
Molecular Weight291.39 g/mol
Exact Mass291.18
IUPAC Name[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate
SMILESCCC[C@H]1CCC[C@H]([C@H](O)c2cccc(OC(C)=O)c2)N1
InChIInChI=1S/C17H25NO3/c1-3-6-14-8-5-10-16(18-14)17(20)13-7-4-9-15(11-13)21-12(2)19/h4,7,9,11,14,16-18,20H,3,5-6,8,10H2,1-2H3/t14-,16+,17+/m0/s1
InChIKeyPTYPRYALMSMDMO-USXIJHARSA-N
XLogP2.96
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.39
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

acetic acid;3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenol
CID 138473437
(3-phenylmethoxyphenyl)-(6-propylpiperidin-2-yl)methanol
CID 138481027
3-[hydroxy-[(2S,6S)-6-propylpiperidin-2-yl]methyl]phenol
CID 138473450
(3-chlorophenyl)-[(2R,6S)-6-propylpiperidin-2-yl]methanol;hydrochloride
CID 138473406
(S)-(3-phenylmethoxyphenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 150322644
[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate
CID 155127057
(3-chlorophenyl)-[(2R,5S)-5-propylpyrrolidin-2-yl]methanol
CID 170314593
(S)-(3-fluorophenyl)-[(2R,5R)-5-propylpyrrolidin-2-yl]methanol
CID 138473395
(4-fluorophenyl)-[(2R,6S)-6-propylpiperidin-2-yl]methanol;hydrochloride
CID 155074654
(R)-(3-fluorophenyl)-[(2S,5R)-5-propylpyrrolidin-2-yl]methanol;hydrochloride
CID 138473458
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
(3-methoxyphenyl)-[(2S)-piperidin-2-yl]methanol
CID 69187424

Frequently Asked Questions

What is the IUPAC name of [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate?
The IUPAC name of [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate (CID 138473439) is [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate.
What is the SMILES notation for [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate?
The canonical SMILES for [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate is CCC[C@H]1CCC[C@H]([C@H](O)c2cccc(OC(C)=O)c2)N1.
What is the InChIKey of [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate?
The InChIKey is PTYPRYALMSMDMO-USXIJHARSA-N. The full InChI is InChI=1S/C17H25NO3/c1-3-6-14-8-5-10-16(18-14)17(20)13-7-4-9-15(11-13)21-12(2)19/h4,7,9,11,14,16-18,20H,3,5-6,8,10H2,1-2H3/t14-,16+,17+/m0/s1.
What are the key properties of [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate?
[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate has a molecular weight of 291.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate is sourced from PubChem (CID 138473439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).