1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

C17H25NO4 — CID 95726741

IUPAC1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@@](O)(CO)C2)cc1
InChIInChI=1S/C17H25NO4/c1-22-15-8-6-14(7-9-15)4-2-5-16(20)18-11-3-10-17(21,12-18)13-19/h6-9,19,21H,2-5,10-13H2,1H3/t17-/m0/s1
InChIKeyDVYNAFAEMANZEH-KRWDZBQOSA-N
MW307.39 g/mol
LogP1.36
Rot. Bonds6

About 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one

1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one (PubChem CID 95726741) has the molecular formula C17H25NO4 and a molecular weight of 307.39 g/mol. Its IUPAC name is 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
PubChem CID95726741
Molecular FormulaC17H25NO4
Molecular Weight307.39 g/mol
Exact Mass307.18
IUPAC Name1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(CCCC(=O)N2CCC[C@@](O)(CO)C2)cc1
InChIInChI=1S/C17H25NO4/c1-22-15-8-6-14(7-9-15)4-2-5-16(20)18-11-3-10-17(21,12-18)13-19/h6-9,19,21H,2-5,10-13H2,1H3/t17-/m0/s1
InChIKeyDVYNAFAEMANZEH-KRWDZBQOSA-N
XLogP1.36
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 56892056
(3R)-1-[4-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686375
13-(4-methoxyphenyl)-1-pyrrolidin-1-yltridecan-1-one
CID 11793763
2-[(4-methoxyphenyl)methyl]-7-(4-phenylbutanoyl)-2,7-diazaspiro[3.5]nonan-3-one
CID 91909937
4-(4-methoxyphenyl)-1-(2-sulfanylmorpholin-4-yl)butan-1-one
CID 176715120
13-(4-methoxyphenyl)-1-(4-methylpiperazin-1-yl)tridecan-1-one
CID 10716127
1-[2-(4-methoxyphenyl)acetyl]-3-methylpiperidine-3-carboxylic acid
CID 63133873
1-acetyl-3-hydroxy-N-[2-(4-methoxyphenyl)ethyl]piperidine-3-carboxamide
CID 167815427
5-(4-methoxyphenyl)-1-[4-(4-methoxyphenyl)piperazin-1-yl]pentan-1-one
CID 110297855
4-(4-methoxyphenyl)-1-[(2S)-2-[(2S)-1-methylpyrrolidin-2-yl]pyrrolidin-1-yl]butan-1-one
CID 95342525
N-[(3-methoxyphenyl)methyl]-1-[3-(4-methoxyphenyl)propanoyl]-3-methylpiperidine-3-carboxamide
CID 53117074
(3R)-1-[3-(4-methoxyphenyl)propanoyl]-3-methyl-N-[(4-methylphenyl)methyl]piperidine-3-carboxamide
CID 95087535

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one (CID 95726741) is 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one is COc1ccc(CCCC(=O)N2CCC[C@@](O)(CO)C2)cc1.
What is the InChIKey of 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one?
The InChIKey is DVYNAFAEMANZEH-KRWDZBQOSA-N. The full InChI is InChI=1S/C17H25NO4/c1-22-15-8-6-14(7-9-15)4-2-5-16(20)18-11-3-10-17(21,12-18)13-19/h6-9,19,21H,2-5,10-13H2,1H3/t17-/m0/s1.
What are the key properties of 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one?
1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one has a molecular weight of 307.39 g/mol, XLogP of 1.36, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-3-hydroxy-3-(hydroxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 95726741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).