(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione

C12H19NO3 — CID 58332256

IUPAC(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione
SMILESC/C=C/[C@@H](C)[C@@H](O)[C@@H]1CC(=O)CCNC1=O
InChIInChI=1S/C12H19NO3/c1-3-4-8(2)11(15)10-7-9(14)5-6-13-12(10)16/h3-4,8,10-11,15H,5-7H2,1-2H3,(H,13,16)/b4-3+/t8-,10+,11-/m1/s1
InChIKeyJDHGRUKOVGBPGE-SBHDMHMBSA-N
MW225.29 g/mol
LogP0.65
Rot. Bonds3

About (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione

(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione (PubChem CID 58332256) has the molecular formula C12H19NO3 and a molecular weight of 225.29 g/mol. Its IUPAC name is (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione.

Molecular Properties

Compound Name(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione
PubChem CID58332256
Molecular FormulaC12H19NO3
Molecular Weight225.29 g/mol
Exact Mass225.14
IUPAC Name(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione
SMILESC/C=C/[C@@H](C)[C@@H](O)[C@@H]1CC(=O)CCNC1=O
InChIInChI=1S/C12H19NO3/c1-3-4-8(2)11(15)10-7-9(14)5-6-13-12(10)16/h3-4,8,10-11,15H,5-7H2,1-2H3,(H,13,16)/b4-3+/t8-,10+,11-/m1/s1
InChIKeyJDHGRUKOVGBPGE-SBHDMHMBSA-N
XLogP0.65
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.29
LogP ≤ 50.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione?
The IUPAC name of (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione (CID 58332256) is (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione.
What is the SMILES notation for (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione?
The canonical SMILES for (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione is C/C=C/[C@@H](C)[C@@H](O)[C@@H]1CC(=O)CCNC1=O.
What is the InChIKey of (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione?
The InChIKey is JDHGRUKOVGBPGE-SBHDMHMBSA-N. The full InChI is InChI=1S/C12H19NO3/c1-3-4-8(2)11(15)10-7-9(14)5-6-13-12(10)16/h3-4,8,10-11,15H,5-7H2,1-2H3,(H,13,16)/b4-3+/t8-,10+,11-/m1/s1.
What are the key properties of (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione?
(3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione has a molecular weight of 225.29 g/mol, XLogP of 0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[(E,1R,2R)-1-hydroxy-2-methylpent-3-enyl]azepane-2,5-dione is sourced from PubChem (CID 58332256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).