1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

C14H22N2O4 — CID 116636331

IUPAC1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCC(=O)N1CCCCCC1CO
InChIInChI=1S/C14H22N2O4/c17-10-11-4-2-1-3-8-15(11)14(20)7-9-16-12(18)5-6-13(16)19/h11,17H,1-10H2
InChIKeyVNSZEEMYOXMRGS-UHFFFAOYSA-N
MW282.34 g/mol
LogP0.29
Rot. Bonds4

About 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione

1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (PubChem CID 116636331) has the molecular formula C14H22N2O4 and a molecular weight of 282.34 g/mol. Its IUPAC name is 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.

Molecular Properties

Compound Name1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
PubChem CID116636331
Molecular FormulaC14H22N2O4
Molecular Weight282.34 g/mol
Exact Mass282.16
IUPAC Name1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
SMILESO=C1CCC(=O)N1CCC(=O)N1CCCCCC1CO
InChIInChI=1S/C14H22N2O4/c17-10-11-4-2-1-3-8-15(11)14(20)7-9-16-12(18)5-6-13(16)19/h11,17H,1-10H2
InChIKeyVNSZEEMYOXMRGS-UHFFFAOYSA-N
XLogP0.29
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.34
LogP ≤ 50.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
3-[3-[2-(hydroxymethyl)piperidin-1-yl]-3-oxopropyl]-1,3-thiazolidin-2-one
CID 43421215
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyridin-2-one
CID 116636217
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634371
2-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]sulfanylacetamide
CID 116636433
1-[2-(hydroxymethyl)azepan-1-yl]-4-methoxybutan-1-one
CID 116635836
(3aR,7aS)-2-[3-[(2R)-2-ethylpiperidin-1-yl]-3-oxopropyl]-3a,4,5,6,7,7a-hexahydroisoindole-1,3-dione
CID 94337273
5-bromo-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 107908372
1-[3-[(2R)-2-(3-methylphenyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione
CID 95629657
4-ethoxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116635896
6-amino-1-[2-(hydroxymethyl)piperidin-1-yl]hexan-1-one
CID 43579311

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The IUPAC name of 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione (CID 116636331) is 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione.
What is the SMILES notation for 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The canonical SMILES for 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is O=C1CCC(=O)N1CCC(=O)N1CCCCCC1CO.
What is the InChIKey of 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
The InChIKey is VNSZEEMYOXMRGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O4/c17-10-11-4-2-1-3-8-15(11)14(20)7-9-16-12(18)5-6-13(16)19/h11,17H,1-10H2.
What are the key properties of 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione?
1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione has a molecular weight of 282.34 g/mol, XLogP of 0.29, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(hydroxymethyl)azepan-1-yl]-3-oxopropyl]pyrrolidine-2,5-dione is sourced from PubChem (CID 116636331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).