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

C14H21NO3S — CID 72849026

IUPAC1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESC[C@@]1(O)CCN(C(=O)CCCc2cccs2)C[C@@H]1O
InChIInChI=1S/C14H21NO3S/c1-14(18)7-8-15(10-12(14)16)13(17)6-2-4-11-5-3-9-19-11/h3,5,9,12,16,18H,2,4,6-8,10H2,1H3/t12-,14+/m0/s1
InChIKeyNMJBYXJWIOQZJT-GXTWGEPZSA-N
MW283.39 g/mol
LogP1.41
Rot. Bonds4

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

1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (PubChem CID 72849026) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
PubChem CID72849026
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one
SMILESC[C@@]1(O)CCN(C(=O)CCCc2cccs2)C[C@@H]1O
InChIInChI=1S/C14H21NO3S/c1-14(18)7-8-15(10-12(14)16)13(17)6-2-4-11-5-3-9-19-11/h3,5,9,12,16,18H,2,4,6-8,10H2,1H3/t12-,14+/m0/s1
InChIKeyNMJBYXJWIOQZJT-GXTWGEPZSA-N
XLogP1.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one with MolForge

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Related Compounds

1-(4-hydroxy-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 80706917
4-ethyl-1-(4-thiophen-2-ylbutanoyl)piperidine-4-carboxylic acid
CID 63124753
3-methyl-1-(4-thiophen-2-ylbutanoyl)pyrrolidine-3-carboxylic acid
CID 63146335
1-[4-hydroxy-3-methyl-4-(oxan-4-yl)piperidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 156603833
1-[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 120807749
1-(2-methylmorpholin-4-yl)-4-thiophen-2-ylbutan-1-one
CID 47016281
3-methyl-1-(4-thiophen-2-ylbutanoyl)piperidin-4-one
CID 114499910
1-(3-chloro-4-methylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 102961373
1-[3-(2-hydroxyethyl)pyrrolidin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 113268887
1-(4-amino-3-ethylpiperidin-1-yl)-4-thiophen-2-ylbutan-1-one
CID 81457987
1-[(3R,5R)-3,5-dimethylpiperazin-1-yl]-4-thiophen-2-ylbutan-1-one
CID 95355874
1-[6-(chloromethyl)-2,2-dimethylmorpholin-4-yl]-4-thiophen-2-ylbutan-1-one
CID 114781333

Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The IUPAC name of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one (CID 72849026) is 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The canonical SMILES for 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one is C[C@@]1(O)CCN(C(=O)CCCc2cccs2)C[C@@H]1O.
What is the InChIKey of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
The InChIKey is NMJBYXJWIOQZJT-GXTWGEPZSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-14(18)7-8-15(10-12(14)16)13(17)6-2-4-11-5-3-9-19-11/h3,5,9,12,16,18H,2,4,6-8,10H2,1H3/t12-,14+/m0/s1.
What are the key properties of 1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one?
1-[(3S,4R)-3,4-dihydroxy-4-methylpiperidin-1-yl]-4-thiophen-2-ylbutan-1-one has a molecular weight of 283.39 g/mol, XLogP of 1.41, 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]-4-thiophen-2-ylbutan-1-one is sourced from PubChem (CID 72849026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).