1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone

C16H23NO3 — CID 125144727

IUPAC1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC1(C)C[C@@H](O)CCN(C(=O)Cc2cccc(O)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2)10-14(19)6-7-17(11-16)15(20)9-12-4-3-5-13(18)8-12/h3-5,8,14,18-19H,6-7,9-11H2,1-2H3/t14-/m0/s1
InChIKeyTYTYGIFPZVNDFK-AWEZNQCLSA-N
MW277.36 g/mol
LogP1.94
Rot. Bonds2

About 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone

1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone (PubChem CID 125144727) has the molecular formula C16H23NO3 and a molecular weight of 277.36 g/mol. Its IUPAC name is 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone.

Molecular Properties

Compound Name1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
PubChem CID125144727
Molecular FormulaC16H23NO3
Molecular Weight277.36 g/mol
Exact Mass277.17
IUPAC Name1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone
SMILESCC1(C)C[C@@H](O)CCN(C(=O)Cc2cccc(O)c2)C1
InChIInChI=1S/C16H23NO3/c1-16(2)10-14(19)6-7-17(11-16)15(20)9-12-4-3-5-13(18)8-12/h3-5,8,14,18-19H,6-7,9-11H2,1-2H3/t14-/m0/s1
InChIKeyTYTYGIFPZVNDFK-AWEZNQCLSA-N
XLogP1.94
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.36
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(bromomethyl)piperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 80677823
(5-hydroxy-3,3-dimethylazepan-1-yl)-[5-(3-hydroxyphenyl)-1,2-oxazol-3-yl]methanone
CID 126840056
1-[(3R)-3-aminopiperidin-1-yl]-2-(3-hydroxyphenyl)ethanone
CID 102983816
3-ethyl-1-[2-(3-hydroxyphenyl)acetyl]pyrrolidine-3-carboxylic acid
CID 63145264
1-[(3R)-3-hydroxypyrrolidin-1-yl]-2-(3-methylphenyl)ethanone
CID 66291636
1-(3-ethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399726
1-(3,5-dimethylpiperazin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 63861899
2-(3-hydroxyphenyl)-1-(4-propan-2-ylpiperazin-1-yl)ethanone
CID 61399745
1-(2,6-dimethylpiperidin-1-yl)-2-(3-hydroxyphenyl)ethanone
CID 61399740
4-[2-(3-hydroxyphenyl)acetyl]piperazine-2,6-dione
CID 66085297
1-(3-azaspiro[5.5]undecan-3-yl)-2-(3-hydroxyphenyl)ethanone
CID 62865664
2-(3-hydroxyphenyl)-1-(2-methylpyrrolidin-1-yl)ethanone
CID 61400367

Frequently Asked Questions

What is the IUPAC name of 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The IUPAC name of 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone (CID 125144727) is 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone.
What is the SMILES notation for 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The canonical SMILES for 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone is CC1(C)C[C@@H](O)CCN(C(=O)Cc2cccc(O)c2)C1.
What is the InChIKey of 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
The InChIKey is TYTYGIFPZVNDFK-AWEZNQCLSA-N. The full InChI is InChI=1S/C16H23NO3/c1-16(2)10-14(19)6-7-17(11-16)15(20)9-12-4-3-5-13(18)8-12/h3-5,8,14,18-19H,6-7,9-11H2,1-2H3/t14-/m0/s1.
What are the key properties of 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone?
1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone has a molecular weight of 277.36 g/mol, XLogP of 1.94, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5R)-5-hydroxy-3,3-dimethylazepan-1-yl]-2-(3-hydroxyphenyl)ethanone is sourced from PubChem (CID 125144727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).