1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone

C18H25NO3 — CID 97112903

IUPAC1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1
InChIInChI=1S/C18H25NO3/c1-3-9-18(14-20)10-6-11-19(13-18)17(21)12-22-16-8-5-4-7-15(16)2/h3-5,7-8,20H,1,6,9-14H2,2H3/t18-/m0/s1
InChIKeyFKWHIBAOWCZTLD-SFHVURJKSA-N
MW303.40 g/mol
LogP2.55
Rot. Bonds6

About 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone

1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone (PubChem CID 97112903) has the molecular formula C18H25NO3 and a molecular weight of 303.40 g/mol. Its IUPAC name is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone.

Molecular Properties

Compound Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
PubChem CID97112903
Molecular FormulaC18H25NO3
Molecular Weight303.40 g/mol
Exact Mass303.18
IUPAC Name1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone
SMILESC=CC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1
InChIInChI=1S/C18H25NO3/c1-3-9-18(14-20)10-6-11-19(13-18)17(21)12-22-16-8-5-4-7-15(16)2/h3-5,7-8,20H,1,6,9-14H2,2H3/t18-/m0/s1
InChIKeyFKWHIBAOWCZTLD-SFHVURJKSA-N
XLogP2.55
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[(3R)-3-(hydroxymethyl)-3-(2-methoxyethyl)piperidin-1-yl]-2-(2-methylphenoxy)ethanone
CID 97117000
ethyl 4-[2-(2-methylphenoxy)acetyl]-1,4-diazepane-1-carboxylate
CID 110799178
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(3-methylpyrazol-1-yl)propan-1-one
CID 97110752
ethyl 4-[2-(2-methylphenoxy)acetyl]piperazine-1-carboxylate
CID 807890
N-methyl-1-[2-(2-methylphenoxy)acetyl]-3-pyrazol-1-ylpiperidine-3-carboxamide
CID 155879396
1-[2-(2-methylphenoxy)acetyl]piperidine-3-carboxylic acid
CID 43239597
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-3-(4-methylpiperazin-1-yl)propan-1-one
CID 97131941
2-(2,3-dimethylphenoxy)-1-[4-[2-(2,3-dimethylphenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 108546513
2-(2-methylphenoxy)-1-[4-(pyridine-4-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 110798910
(5R)-7-(cyclopropylmethyl)-2-[2-(2-methylphenoxy)acetyl]-2,7-diazaspiro[4.5]decan-6-one
CID 97127379
2-benzyl-8-[2-(2-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decan-3-one
CID 70750695
2-[4-[2-(2-methylphenoxy)acetyl]piperazin-1-yl]acetic acid
CID 2050633

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The IUPAC name of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone (CID 97112903) is 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone.
What is the SMILES notation for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The canonical SMILES for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone is C=CC[C@]1(CO)CCCN(C(=O)COc2ccccc2C)C1.
What is the InChIKey of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone?
The InChIKey is FKWHIBAOWCZTLD-SFHVURJKSA-N. The full InChI is InChI=1S/C18H25NO3/c1-3-9-18(14-20)10-6-11-19(13-18)17(21)12-22-16-8-5-4-7-15(16)2/h3-5,7-8,20H,1,6,9-14H2,2H3/t18-/m0/s1.
What are the key properties of 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone?
1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone has a molecular weight of 303.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R)-3-(hydroxymethyl)-3-prop-2-enylpiperidin-1-yl]-2-(2-methylphenoxy)ethanone is sourced from PubChem (CID 97112903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).