[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

C14H21NO3S — CID 56905783

IUPAC[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cs1
InChIInChI=1S/C14H21NO3S/c1-9(2)13-5-11(8-19-13)14(18)15-4-3-10(7-16)12(17)6-15/h5,8-10,12,16-17H,3-4,6-7H2,1-2H3/t10-,12-/m1/s1
InChIKeyRFDFFZODFBQQDP-ZYHUDNBSSA-N
MW283.39 g/mol
LogP1.69
Rot. Bonds3

About [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone

[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (PubChem CID 56905783) has the molecular formula C14H21NO3S and a molecular weight of 283.39 g/mol. Its IUPAC name is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.

Molecular Properties

Compound Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
PubChem CID56905783
Molecular FormulaC14H21NO3S
Molecular Weight283.39 g/mol
Exact Mass283.12
IUPAC Name[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone
SMILESCC(C)c1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cs1
InChIInChI=1S/C14H21NO3S/c1-9(2)13-5-11(8-19-13)14(18)15-4-3-10(7-16)12(17)6-15/h5,8-10,12,16-17H,3-4,6-7H2,1-2H3/t10-,12-/m1/s1
InChIKeyRFDFFZODFBQQDP-ZYHUDNBSSA-N
XLogP1.69
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.39
LogP ≤ 51.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The IUPAC name of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone (CID 56905783) is [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone.
What is the SMILES notation for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The canonical SMILES for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is CC(C)c1cc(C(=O)N2CC[C@H](CO)[C@H](O)C2)cs1.
What is the InChIKey of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
The InChIKey is RFDFFZODFBQQDP-ZYHUDNBSSA-N. The full InChI is InChI=1S/C14H21NO3S/c1-9(2)13-5-11(8-19-13)14(18)15-4-3-10(7-16)12(17)6-15/h5,8-10,12,16-17H,3-4,6-7H2,1-2H3/t10-,12-/m1/s1.
What are the key properties of [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone?
[(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone has a molecular weight of 283.39 g/mol, XLogP of 1.69, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]-(5-propan-2-ylthiophen-3-yl)methanone is sourced from PubChem (CID 56905783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).