[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate

C16H23NO3 — CID 155127057

IUPAC[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(O)C2CCCC(C)(C)N2)c1
InChIInChI=1S/C16H23NO3/c1-11(18)20-13-7-4-6-12(10-13)15(19)14-8-5-9-16(2,3)17-14/h4,6-7,10,14-15,17,19H,5,8-9H2,1-3H3
InChIKeyXJRGUDFMEVDSQE-UHFFFAOYSA-N
MW277.36 g/mol
LogP2.57
Rot. Bonds3

About [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate

[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate (PubChem CID 155127057) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate.

Molecular Properties

Compound Name[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate
PubChem CID155127057
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate
SMILESCC(=O)Oc1cccc(C(O)C2CCCC(C)(C)N2)c1
InChIInChI=1S/C16H23NO3/c1-11(18)20-13-7-4-6-12(10-13)15(19)14-8-5-9-16(2,3)17-14/h4,6-7,10,14-15,17,19H,5,8-9H2,1-3H3
InChIKeyXJRGUDFMEVDSQE-UHFFFAOYSA-N
XLogP2.57
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 52.57
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

(S)-(6,6-dimethylpiperidin-2-yl)-(3-fluorophenyl)methanol
CID 155127031
[3-[(R)-hydroxy-[(2R,6S)-6-propylpiperidin-2-yl]methyl]phenyl] acetate
CID 138473439
(3,4-dichlorophenyl)-(6,6-dimethylpiperidin-2-yl)methanol
CID 70515421
3-[(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-hydroxymethyl]phenol
CID 155134303
(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-(3-methylphenyl)methanol
CID 162391391
(R)-[(2R)-5,5-dimethylpyrrolidin-2-yl]-phenylmethanol
CID 162391375
[3-(1-hydroxyethyl)phenyl] acetate
CID 11030413
(3-methoxyphenyl)-[(2S)-piperidin-2-yl]methanol
CID 69187424
cyclooctyl-(3-propan-2-yloxyphenyl)methanol
CID 80604146
(5R)-5-[(S)-hydroxy-(3-methoxyphenyl)methyl]pyrrolidin-2-one
CID 135016515
[3-[(1R)-1-(dimethylamino)ethyl]phenyl] acetate
CID 59825274
[3-(2,3,4,5,6,7,8,8a-octahydro-1H-cyclopenta[c]azepin-5a-yl)phenyl] acetate
CID 21330525

Frequently Asked Questions

What is the IUPAC name of [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate?
The IUPAC name of [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate (CID 155127057) is [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate.
What is the SMILES notation for [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate?
The canonical SMILES for [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate is CC(=O)Oc1cccc(C(O)C2CCCC(C)(C)N2)c1.
What is the InChIKey of [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate?
The InChIKey is XJRGUDFMEVDSQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23NO3/c1-11(18)20-13-7-4-6-12(10-13)15(19)14-8-5-9-16(2,3)17-14/h4,6-7,10,14-15,17,19H,5,8-9H2,1-3H3.
What are the key properties of [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate?
[3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate has a molecular weight of 277.36 g/mol, XLogP of 2.57, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[(2R)-6,6-dimethylpiperidin-2-yl]-hydroxymethyl]phenyl] acetate is sourced from PubChem (CID 155127057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).