[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone

C12H17NO3S — CID 70788182

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccsc2)C[C@H]1O
InChIInChI=1S/C12H17NO3S/c1-2-12(16)4-5-13(7-10(12)14)11(15)9-3-6-17-8-9/h3,6,8,10,14,16H,2,4-5,7H2,1H3/t10-,12-/m1/s1
InChIKeySACWZNCEJWEEAD-ZYHUDNBSSA-N
MW255.34 g/mol
LogP1.10
Rot. Bonds2

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 70788182) has the molecular formula C12H17NO3S and a molecular weight of 255.34 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone
PubChem CID70788182
Molecular FormulaC12H17NO3S
Molecular Weight255.34 g/mol
Exact Mass255.09
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccsc2)C[C@H]1O
InChIInChI=1S/C12H17NO3S/c1-2-12(16)4-5-13(7-10(12)14)11(15)9-3-6-17-8-9/h3,6,8,10,14,16H,2,4-5,7H2,1H3/t10-,12-/m1/s1
InChIKeySACWZNCEJWEEAD-ZYHUDNBSSA-N
XLogP1.10
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.34
LogP ≤ 51.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone (CID 70788182) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone is CC[C@@]1(O)CCN(C(=O)c2ccsc2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is SACWZNCEJWEEAD-ZYHUDNBSSA-N. The full InChI is InChI=1S/C12H17NO3S/c1-2-12(16)4-5-13(7-10(12)14)11(15)9-3-6-17-8-9/h3,6,8,10,14,16H,2,4-5,7H2,1H3/t10-,12-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 255.34 g/mol, XLogP of 1.10, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 70788182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).