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

C8H11NO3 — CID 54756536

IUPAC(1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC=C1C(=O)N2C[C@H](O)C[C@@H]2[C@H]1O
InChIInChI=1S/C8H11NO3/c1-4-7(11)6-2-5(10)3-9(6)8(4)12/h5-7,10-11H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyDUZKGMZNMOSZKA-QYNIQEEDSA-N
MW169.18 g/mol
LogP-1.12
Rot. Bonds

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

(1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (PubChem CID 54756536) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.

Molecular Properties

Compound Name(1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
PubChem CID54756536
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
SMILESC=C1C(=O)N2C[C@H](O)C[C@@H]2[C@H]1O
InChIInChI=1S/C8H11NO3/c1-4-7(11)6-2-5(10)3-9(6)8(4)12/h5-7,10-11H,1-3H2/t5-,6-,7+/m1/s1
InChIKeyDUZKGMZNMOSZKA-QYNIQEEDSA-N
XLogP-1.12
TPSA60.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-1.12
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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Related Compounds

(1R,6R,8S)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 130960524
(1R,8S)-1-hydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 135040756
1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 76188204
(1S,8R)-1-hydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 101424878
(1R,6S,8S)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 102335279
1-hydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one
CID 130146821

Frequently Asked Questions

What is the IUPAC name of (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The IUPAC name of (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one (CID 54756536) is (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one.
What is the SMILES notation for (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The canonical SMILES for (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is C=C1C(=O)N2C[C@H](O)C[C@@H]2[C@H]1O.
What is the InChIKey of (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
The InChIKey is DUZKGMZNMOSZKA-QYNIQEEDSA-N. The full InChI is InChI=1S/C8H11NO3/c1-4-7(11)6-2-5(10)3-9(6)8(4)12/h5-7,10-11H,1-3H2/t5-,6-,7+/m1/s1.
What are the key properties of (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one?
(1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one has a molecular weight of 169.18 g/mol, XLogP of -1.12, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R,8R)-1,6-dihydroxy-2-methylidene-5,6,7,8-tetrahydro-1H-pyrrolizin-3-one is sourced from PubChem (CID 54756536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).