(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

C12H19NO3 — CID 22815881

IUPAC(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C12H19NO3/c14-9-7-10-8(6-11(15)16-10)12(9)13-4-2-1-3-5-13/h8-10,12,14H,1-7H2/t8-,9+,10-,12+/m1/s1
InChIKeyXRFATGWVRDHKET-KLBPJQLPSA-N
MW225.29 g/mol
LogP0.54
Rot. Bonds1

About (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one

(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (PubChem CID 22815881) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.

Molecular Properties

Compound Name(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
PubChem CID22815881
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one
SMILESO=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](O)C[C@H]2O1
InChIInChI=1S/C12H19NO3/c14-9-7-10-8(6-11(15)16-10)12(9)13-4-2-1-3-5-13/h8-10,12,14H,1-7H2/t8-,9+,10-,12+/m1/s1
InChIKeyXRFATGWVRDHKET-KLBPJQLPSA-N
XLogP0.54
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The IUPAC name of (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one (CID 22815881) is (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one.
What is the SMILES notation for (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The canonical SMILES for (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is O=C1C[C@H]2[C@H](N3CCCCC3)[C@@H](O)C[C@H]2O1.
What is the InChIKey of (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
The InChIKey is XRFATGWVRDHKET-KLBPJQLPSA-N. The full InChI is InChI=1S/C12H19NO3/c14-9-7-10-8(6-11(15)16-10)12(9)13-4-2-1-3-5-13/h8-10,12,14H,1-7H2/t8-,9+,10-,12+/m1/s1.
What are the key properties of (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one?
(3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one has a molecular weight of 225.29 g/mol, XLogP of 0.54, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,4S,5S,6aR)-5-hydroxy-4-piperidin-1-yl-3,3a,4,5,6,6a-hexahydrocyclopenta[b]furan-2-one is sourced from PubChem (CID 22815881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).