(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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Related Compounds

3-pyrrolidin-1-ylpyrrolidine-2,5-dione
CID 23170957
3-[4-(2,5-dioxopyrrolidin-3-yl)-1,4-diazepan-1-yl]pyrrolidine-2,5-dione
CID 5093773
3-[(3S)-3-aminopyrrolidin-1-yl]pyrrolidine-2,5-dione
CID 115302325
3-[(3S)-3-methylpiperazin-1-yl]pyrrolidine-2,5-dione
CID 104976660
3-(azocan-1-yl)piperidin-2-one
CID 90761480
3-(2-pyrrolidin-2-ylpiperidin-1-yl)pyrrolidine-2,5-dione
CID 55169145
4-[1-[(3S)-2,5-dioxopyrrolidin-3-yl]piperidin-4-yl]-N,N-diethylpiperidine-1-sulfonamide
CID 26415603
2-piperidin-1-ylcyclopentan-1-one
CID 15566705
3-(3-methylpiperidin-1-yl)piperidine-2,6-dione
CID 170639071
2-[1-(2,5-dioxopyrrolidin-3-yl)piperidin-2-yl]acetic acid
CID 54899446
(2S,6S)-4-[(3R)-2,5-dioxopyrrolidin-3-yl]-4-azatricyclo[5.2.2.02,6]undecane-3,5-dione
CID 92527515
(3R)-3-(2,5-dioxopyrrolidin-1-yl)piperidine-2,6-dione
CID 121493318

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).