1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

C17H23NO5 — CID 133125787

IUPAC1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CC[C@@](C)(O)[C@H](O)C2)cc1
InChIInChI=1S/C17H23NO5/c1-17(22)9-10-18(11-15(17)20)16(21)8-7-14(19)12-3-5-13(23-2)6-4-12/h3-6,15,20,22H,7-11H2,1-2H3/t15-,17-/m1/s1
InChIKeyRENODOVUXCLXKC-NVXWUHKLSA-N
MW321.37 g/mol
LogP1.00
Rot. Bonds5

About 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione

1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (PubChem CID 133125787) has the molecular formula C17H23NO5 and a molecular weight of 321.37 g/mol. Its IUPAC name is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
PubChem CID133125787
Molecular FormulaC17H23NO5
Molecular Weight321.37 g/mol
Exact Mass321.16
IUPAC Name1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
SMILESCOc1ccc(C(=O)CCC(=O)N2CC[C@@](C)(O)[C@H](O)C2)cc1
InChIInChI=1S/C17H23NO5/c1-17(22)9-10-18(11-15(17)20)16(21)8-7-14(19)12-3-5-13(23-2)6-4-12/h3-6,15,20,22H,7-11H2,1-2H3/t15-,17-/m1/s1
InChIKeyRENODOVUXCLXKC-NVXWUHKLSA-N
XLogP1.00
TPSA87.07 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.37
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione with MolForge

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Related Compounds

1-[(4R)-4-hydroxy-4-methylazepan-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 99946284
1-(4-methoxyphenyl)-4-(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)butane-1,4-dione
CID 50964654
1-(4-methoxyphenyl)-4-piperazin-1-ylbutane-1,4-dione;hydrochloride
CID 119401755
1-(4-aminopiperidin-1-yl)-4-(4-methoxyphenyl)butane-1,4-dione;hydrochloride
CID 119374647
ethyl 4-[4-(4-methoxyphenyl)-4-oxobutanoyl]piperazine-1-carboxylate
CID 6620519
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-3-(2-methoxyphenyl)propan-1-one
CID 72901145
1-[3-(ethoxymethyl)piperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110610297
(2S)-1-[4-(4-methoxyphenyl)-4-oxobutanoyl]-2-methylpyrrolidine-2-carboxamide
CID 146101887
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110629105
1-(7-methoxy-4-oxospiro[3H-chromene-2,4'-piperidine]-1'-yl)-4-(4-methoxyphenyl)butane-1,4-dione
CID 108735847
1-(4-ethylpiperazin-1-yl)-5-(4-methoxyphenyl)pentane-1,5-dione
CID 110298179
(6R)-4-[4-(4-methoxyphenyl)-4-oxobutanoyl]-6-methylmorpholine-2-carboxylic acid
CID 120689588

Frequently Asked Questions

What is the IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The IUPAC name of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione (CID 133125787) is 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The canonical SMILES for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is COc1ccc(C(=O)CCC(=O)N2CC[C@@](C)(O)[C@H](O)C2)cc1.
What is the InChIKey of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
The InChIKey is RENODOVUXCLXKC-NVXWUHKLSA-N. The full InChI is InChI=1S/C17H23NO5/c1-17(22)9-10-18(11-15(17)20)16(21)8-7-14(19)12-3-5-13(23-2)6-4-12/h3-6,15,20,22H,7-11H2,1-2H3/t15-,17-/m1/s1.
What are the key properties of 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione?
1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione has a molecular weight of 321.37 g/mol, XLogP of 1.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3R,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione is sourced from PubChem (CID 133125787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).