3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid

C19H19NO5 — CID 171853489

IUPAC3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid
SMILESO=C1CCC(c2ccc(C#CCOC3CC(C(=O)O)C3)cc2)C(=O)N1
InChIInChI=1S/C19H19NO5/c21-17-8-7-16(18(22)20-17)13-5-3-12(4-6-13)2-1-9-25-15-10-14(11-15)19(23)24/h3-6,14-16H,7-11H2,(H,23,24)(H,20,21,22)
InChIKeyCIBBWERLRKWAKU-UHFFFAOYSA-N
MW341.36 g/mol
LogP1.44
Rot. Bonds4

About 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid

3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid (PubChem CID 171853489) has the molecular formula C19H19NO5 and a molecular weight of 341.36 g/mol. Its IUPAC name is 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid
PubChem CID171853489
Molecular FormulaC19H19NO5
Molecular Weight341.36 g/mol
Exact Mass341.13
IUPAC Name3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid
SMILESO=C1CCC(c2ccc(C#CCOC3CC(C(=O)O)C3)cc2)C(=O)N1
InChIInChI=1S/C19H19NO5/c21-17-8-7-16(18(22)20-17)13-5-3-12(4-6-13)2-1-9-25-15-10-14(11-15)19(23)24/h3-6,14-16H,7-11H2,(H,23,24)(H,20,21,22)
InChIKeyCIBBWERLRKWAKU-UHFFFAOYSA-N
XLogP1.44
TPSA92.70 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.36
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid?
The IUPAC name of 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid (CID 171853489) is 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid?
The canonical SMILES for 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid is O=C1CCC(c2ccc(C#CCOC3CC(C(=O)O)C3)cc2)C(=O)N1.
What is the InChIKey of 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid?
The InChIKey is CIBBWERLRKWAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19NO5/c21-17-8-7-16(18(22)20-17)13-5-3-12(4-6-13)2-1-9-25-15-10-14(11-15)19(23)24/h3-6,14-16H,7-11H2,(H,23,24)(H,20,21,22).
What are the key properties of 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid?
3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid has a molecular weight of 341.36 g/mol, XLogP of 1.44, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,6-dioxopiperidin-3-yl)phenyl]prop-2-ynoxy]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 171853489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).