[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

C14H21NO4S — CID 70777233

IUPAC[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(COC)s2)C[C@H]1O
InChIInChI=1S/C14H21NO4S/c1-3-14(18)6-7-15(8-12(14)16)13(17)11-5-4-10(20-11)9-19-2/h4-5,12,16,18H,3,6-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyRLGHXBICTZDKRQ-TZMCWYRMSA-N
MW299.39 g/mol
LogP1.24
Rot. Bonds4

About [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone

[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (PubChem CID 70777233) has the molecular formula C14H21NO4S and a molecular weight of 299.39 g/mol. Its IUPAC name is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.

Molecular Properties

Compound Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
PubChem CID70777233
Molecular FormulaC14H21NO4S
Molecular Weight299.39 g/mol
Exact Mass299.12
IUPAC Name[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone
SMILESCC[C@@]1(O)CCN(C(=O)c2ccc(COC)s2)C[C@H]1O
InChIInChI=1S/C14H21NO4S/c1-3-14(18)6-7-15(8-12(14)16)13(17)11-5-4-10(20-11)9-19-2/h4-5,12,16,18H,3,6-9H2,1-2H3/t12-,14-/m1/s1
InChIKeyRLGHXBICTZDKRQ-TZMCWYRMSA-N
XLogP1.24
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.39
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The IUPAC name of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone (CID 70777233) is [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone.
What is the SMILES notation for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The canonical SMILES for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is CC[C@@]1(O)CCN(C(=O)c2ccc(COC)s2)C[C@H]1O.
What is the InChIKey of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
The InChIKey is RLGHXBICTZDKRQ-TZMCWYRMSA-N. The full InChI is InChI=1S/C14H21NO4S/c1-3-14(18)6-7-15(8-12(14)16)13(17)11-5-4-10(20-11)9-19-2/h4-5,12,16,18H,3,6-9H2,1-2H3/t12-,14-/m1/s1.
What are the key properties of [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone?
[(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone has a molecular weight of 299.39 g/mol, XLogP of 1.24, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,4R)-4-ethyl-3,4-dihydroxypiperidin-1-yl]-[5-(methoxymethyl)thiophen-2-yl]methanone is sourced from PubChem (CID 70777233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).