[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

C15H22N2O3S — CID 56893901

IUPAC[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](O)[C@@H](N2CCC(CO)CC2)C1
InChIInChI=1S/C15H22N2O3S/c18-9-11-1-4-16(5-2-11)13-7-17(8-14(13)19)15(20)12-3-6-21-10-12/h3,6,10-11,13-14,18-19H,1-2,4-5,7-9H2/t13-,14-/m0/s1
InChIKeyGYKKTJHZDDLQFL-KBPBESRZSA-N
MW310.42 g/mol
LogP0.64
Rot. Bonds3

About [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone

[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (PubChem CID 56893901) has the molecular formula C15H22N2O3S and a molecular weight of 310.42 g/mol. Its IUPAC name is [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.

Molecular Properties

Compound Name[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
PubChem CID56893901
Molecular FormulaC15H22N2O3S
Molecular Weight310.42 g/mol
Exact Mass310.14
IUPAC Name[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone
SMILESO=C(c1ccsc1)N1C[C@H](O)[C@@H](N2CCC(CO)CC2)C1
InChIInChI=1S/C15H22N2O3S/c18-9-11-1-4-16(5-2-11)13-7-17(8-14(13)19)15(20)12-3-6-21-10-12/h3,6,10-11,13-14,18-19H,1-2,4-5,7-9H2/t13-,14-/m0/s1
InChIKeyGYKKTJHZDDLQFL-KBPBESRZSA-N
XLogP0.64
TPSA64.01 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.42
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The IUPAC name of [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone (CID 56893901) is [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone.
What is the SMILES notation for [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The canonical SMILES for [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is O=C(c1ccsc1)N1C[C@H](O)[C@@H](N2CCC(CO)CC2)C1.
What is the InChIKey of [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
The InChIKey is GYKKTJHZDDLQFL-KBPBESRZSA-N. The full InChI is InChI=1S/C15H22N2O3S/c18-9-11-1-4-16(5-2-11)13-7-17(8-14(13)19)15(20)12-3-6-21-10-12/h3,6,10-11,13-14,18-19H,1-2,4-5,7-9H2/t13-,14-/m0/s1.
What are the key properties of [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone?
[(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone has a molecular weight of 310.42 g/mol, XLogP of 0.64, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4S)-3-hydroxy-4-[4-(hydroxymethyl)piperidin-1-yl]pyrrolidin-1-yl]-thiophen-3-ylmethanone is sourced from PubChem (CID 56893901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).