(7S)-4-methoxy-7-methylazepane-2,5,6-trione

C8H11NO4 — CID 57123881

IUPAC(7S)-4-methoxy-7-methylazepane-2,5,6-trione
SMILESCOC1CC(=O)N[C@@H](C)C(=O)C1=O
InChIInChI=1S/C8H11NO4/c1-4-7(11)8(12)5(13-2)3-6(10)9-4/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5?/m0/s1
InChIKeyJKFJTQLQRYPRSO-ROLXFIACSA-N
MW185.18 g/mol
LogP-0.95
Rot. Bonds1

About (7S)-4-methoxy-7-methylazepane-2,5,6-trione

(7S)-4-methoxy-7-methylazepane-2,5,6-trione (PubChem CID 57123881) has the molecular formula C8H11NO4 and a molecular weight of 185.18 g/mol. Its IUPAC name is (7S)-4-methoxy-7-methylazepane-2,5,6-trione.

Molecular Properties

Compound Name(7S)-4-methoxy-7-methylazepane-2,5,6-trione
PubChem CID57123881
Molecular FormulaC8H11NO4
Molecular Weight185.18 g/mol
Exact Mass185.07
IUPAC Name(7S)-4-methoxy-7-methylazepane-2,5,6-trione
SMILESCOC1CC(=O)N[C@@H](C)C(=O)C1=O
InChIInChI=1S/C8H11NO4/c1-4-7(11)8(12)5(13-2)3-6(10)9-4/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5?/m0/s1
InChIKeyJKFJTQLQRYPRSO-ROLXFIACSA-N
XLogP-0.95
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 5-0.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (7S)-4-methoxy-7-methylazepane-2,5,6-trione?
The IUPAC name of (7S)-4-methoxy-7-methylazepane-2,5,6-trione (CID 57123881) is (7S)-4-methoxy-7-methylazepane-2,5,6-trione.
What is the SMILES notation for (7S)-4-methoxy-7-methylazepane-2,5,6-trione?
The canonical SMILES for (7S)-4-methoxy-7-methylazepane-2,5,6-trione is COC1CC(=O)N[C@@H](C)C(=O)C1=O.
What is the InChIKey of (7S)-4-methoxy-7-methylazepane-2,5,6-trione?
The InChIKey is JKFJTQLQRYPRSO-ROLXFIACSA-N. The full InChI is InChI=1S/C8H11NO4/c1-4-7(11)8(12)5(13-2)3-6(10)9-4/h4-5H,3H2,1-2H3,(H,9,10)/t4-,5?/m0/s1.
What are the key properties of (7S)-4-methoxy-7-methylazepane-2,5,6-trione?
(7S)-4-methoxy-7-methylazepane-2,5,6-trione has a molecular weight of 185.18 g/mol, XLogP of -0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-4-methoxy-7-methylazepane-2,5,6-trione is sourced from PubChem (CID 57123881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).