(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione

C10H16N2O2 — CID 98139557

IUPAC(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCCCCC2)C(=O)N1
InChIInChI=1S/C10H16N2O2/c13-9-7-8(10(14)11-9)12-5-3-1-2-4-6-12/h8H,1-7H2,(H,11,13,14)/t8-/m0/s1
InChIKeyVAUONVXKFFCCBY-QMMMGPOBSA-N
MW196.25 g/mol
LogP0.28
Rot. Bonds1

About (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione

(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione (PubChem CID 98139557) has the molecular formula C10H16N2O2 and a molecular weight of 196.25 g/mol. Its IUPAC name is (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione.

Molecular Properties

Compound Name(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione
PubChem CID98139557
Molecular FormulaC10H16N2O2
Molecular Weight196.25 g/mol
Exact Mass196.12
IUPAC Name(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione
SMILESO=C1C[C@H](N2CCCCCC2)C(=O)N1
InChIInChI=1S/C10H16N2O2/c13-9-7-8(10(14)11-9)12-5-3-1-2-4-6-12/h8H,1-7H2,(H,11,13,14)/t8-/m0/s1
InChIKeyVAUONVXKFFCCBY-QMMMGPOBSA-N
XLogP0.28
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.25
LogP ≤ 50.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione?
The IUPAC name of (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione (CID 98139557) is (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione.
What is the SMILES notation for (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione?
The canonical SMILES for (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione is O=C1C[C@H](N2CCCCCC2)C(=O)N1.
What is the InChIKey of (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione?
The InChIKey is VAUONVXKFFCCBY-QMMMGPOBSA-N. The full InChI is InChI=1S/C10H16N2O2/c13-9-7-8(10(14)11-9)12-5-3-1-2-4-6-12/h8H,1-7H2,(H,11,13,14)/t8-/m0/s1.
What are the key properties of (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione?
(3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione has a molecular weight of 196.25 g/mol, XLogP of 0.28, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(azepan-1-yl)pyrrolidine-2,5-dione is sourced from PubChem (CID 98139557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).