(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one

C14H17NO3 — CID 57147958

IUPAC(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@@H]2OCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C14H17NO3/c16-12-13-11(7-4-8-18-13)15(14(12)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13+/m0/s1
InChIKeyRXDYDAALUIRZEE-RWMBFGLXSA-N
MW247.29 g/mol
LogP0.94
Rot. Bonds2

About (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one

(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one (PubChem CID 57147958) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one.

Molecular Properties

Compound Name(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one
PubChem CID57147958
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one
SMILESO=C1[C@@H](O)[C@@H]2OCCC[C@@H]2N1Cc1ccccc1
InChIInChI=1S/C14H17NO3/c16-12-13-11(7-4-8-18-13)15(14(12)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13+/m0/s1
InChIKeyRXDYDAALUIRZEE-RWMBFGLXSA-N
XLogP0.94
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one?
The IUPAC name of (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one (CID 57147958) is (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one.
What is the SMILES notation for (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one?
The canonical SMILES for (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one is O=C1[C@@H](O)[C@@H]2OCCC[C@@H]2N1Cc1ccccc1.
What is the InChIKey of (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one?
The InChIKey is RXDYDAALUIRZEE-RWMBFGLXSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-13-11(7-4-8-18-13)15(14(12)17)9-10-5-2-1-3-6-10/h1-3,5-6,11-13,16H,4,7-9H2/t11-,12-,13+/m0/s1.
What are the key properties of (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one?
(3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one has a molecular weight of 247.29 g/mol, XLogP of 0.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,3aR,7aS)-1-benzyl-3-hydroxy-3,3a,5,6,7,7a-hexahydropyrano[3,2-b]pyrrol-2-one is sourced from PubChem (CID 57147958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).