1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

C16H23NO4 — CID 72901145

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C16H23NO4/c1-16(20)9-10-17(11-14(16)18)15(19)8-7-12-5-3-4-6-13(12)21-2/h3-6,14,18,20H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyFNCOOBPIPNZCJW-GOEBONIOSA-N
MW293.36 g/mol
LogP0.97
Rot. Bonds4

About 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (PubChem CID 72901145) has the molecular formula C16H23NO4 and a molecular weight of 293.36 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
PubChem CID72901145
Molecular FormulaC16H23NO4
Molecular Weight293.36 g/mol
Exact Mass293.16
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
SMILESCOc1ccccc1CCC(=O)N1CC[C@@](C)(O)[C@@H](O)C1
InChIInChI=1S/C16H23NO4/c1-16(20)9-10-17(11-14(16)18)15(19)8-7-12-5-3-4-6-13(12)21-2/h3-6,14,18,20H,7-11H2,1-2H3/t14-,16+/m0/s1
InChIKeyFNCOOBPIPNZCJW-GOEBONIOSA-N
XLogP0.97
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.36
LogP ≤ 50.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R,4S)-3-hydroxy-1-[3-(2-methoxyphenyl)propanoyl]-4-propylpiperidine-4-carboxylic acid
CID 162630509
methyl 4-[3-(2-methoxyphenyl)propanoyl]piperazine-1-carboxylate
CID 110365875
(2S)-4-[3-(2-methoxyphenyl)propanoyl]-1-methylpiperazine-2-carboxylic acid
CID 95194118
1-[3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56896304
1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-(2-methoxyphenyl)propan-1-one
CID 119635537
1-[4-[(1R,2S)-2-hydroxycyclopentyl]piperazin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 95758872
3-(2-methoxyphenyl)-1-(4-phenylpiperazin-1-yl)propan-1-one
CID 110755813
8-[3-(2-methoxyphenyl)propanoyl]-2-oxo-1,8-diazaspiro[4.5]decane-4-carboxylic acid
CID 72913545
1-[4-(1-hydroxypropyl)piperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 112537622
1-[(3S,4R)-4-amino-3-methoxypiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 56861948
3-(2-methoxyphenyl)-1-[3-(methylamino)piperidin-1-yl]propan-1-one;hydrochloride
CID 119488395
1-(1,4-diazepan-1-yl)-3-(2-methoxyphenyl)propan-1-one
CID 82090865

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one (CID 72901145) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is COc1ccccc1CCC(=O)N1CC[C@@](C)(O)[C@@H](O)C1.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
The InChIKey is FNCOOBPIPNZCJW-GOEBONIOSA-N. The full InChI is InChI=1S/C16H23NO4/c1-16(20)9-10-17(11-14(16)18)15(19)8-7-12-5-3-4-6-13(12)21-2/h3-6,14,18,20H,7-11H2,1-2H3/t14-,16+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one has a molecular weight of 293.36 g/mol, XLogP of 0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one is sourced from PubChem (CID 72901145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).