(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

C14H15NO3 — CID 54756537

IUPAC(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1/C(=C/c2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C14H15NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-6,10,12-13,16-17H,7-8H2/b11-6+/t10-,12-,13+/m1/s1
InChIKeyHXXAIWIXVNUAJD-YILYTIBQSA-N
MW245.28 g/mol
LogP0.41
Rot. Bonds1

About (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one

(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 54756537) has the molecular formula C14H15NO3 and a molecular weight of 245.28 g/mol. Its IUPAC name is (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID54756537
Molecular FormulaC14H15NO3
Molecular Weight245.28 g/mol
Exact Mass245.11
IUPAC Name(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESO=C1/C(=C/c2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12
InChIInChI=1S/C14H15NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-6,10,12-13,16-17H,7-8H2/b11-6+/t10-,12-,13+/m1/s1
InChIKeyHXXAIWIXVNUAJD-YILYTIBQSA-N
XLogP0.41
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.28
LogP ≤ 50.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 54756537) is (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is O=C1/C(=C/c2ccccc2)[C@H](O)[C@H]2C[C@@H](O)CN12.
What is the InChIKey of (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is HXXAIWIXVNUAJD-YILYTIBQSA-N. The full InChI is InChI=1S/C14H15NO3/c16-10-7-12-13(17)11(14(18)15(12)8-10)6-9-4-2-1-3-5-9/h1-6,10,12-13,16-17H,7-8H2/b11-6+/t10-,12-,13+/m1/s1.
What are the key properties of (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 245.28 g/mol, XLogP of 0.41, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2E,6R,8R)-2-benzylidene-1,6-dihydroxy-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 54756537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).