(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate

C17H19NO4 — CID 22385719

IUPAC(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cccc2c1CN(C1CCCC1)C2=O
InChIInChI=1S/C17H19NO4/c1-2-14(19)17(21)22-15-9-5-8-12-13(15)10-18(16(12)20)11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyWFGZYSUQWQQPNJ-UHFFFAOYSA-N
MW301.34 g/mol
LogP2.47
Rot. Bonds4

About (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate

(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate (PubChem CID 22385719) has the molecular formula C17H19NO4 and a molecular weight of 301.34 g/mol. Its IUPAC name is (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate.

Molecular Properties

Compound Name(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
PubChem CID22385719
Molecular FormulaC17H19NO4
Molecular Weight301.34 g/mol
Exact Mass301.13
IUPAC Name(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate
SMILESCCC(=O)C(=O)Oc1cccc2c1CN(C1CCCC1)C2=O
InChIInChI=1S/C17H19NO4/c1-2-14(19)17(21)22-15-9-5-8-12-13(15)10-18(16(12)20)11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3
InChIKeyWFGZYSUQWQQPNJ-UHFFFAOYSA-N
XLogP2.47
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.34
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-cyclohexyl-4-ethenyl-3H-isoindol-1-one
CID 172876105
2-[(2-cyclohexyl-1-oxo-3H-isoindol-4-yl)amino]ethene-1,1,2-tricarbonitrile
CID 168607913
4-(7-bromo-3-oxo-1H-isoindol-2-yl)cyclohexane-1-carboxylic acid
CID 178071977
4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione
CID 20526462
[2-[(1-cyclohexyl-4,5-dioxopyrrolidin-3-ylidene)methyl]phenyl] ethyl carbonate
CID 4529184
4-[(4-chlorophenyl)methoxy]-2-piperidin-3-yl-3H-isoindol-1-one
CID 154000705
2-piperidin-3-yl-4-(pyridin-2-ylmethoxy)-3H-isoindol-1-one
CID 123315267
4-[(6-chloro-2-cyclohexyl-1-oxo-3H-isoindol-5-yl)oxy]butanoic acid
CID 10020865
4-(2-amino-1-phenylethoxy)-2-piperidin-3-yl-3H-isoindol-1-one;ethylcyclobutane
CID 174677393
5-(7-hexoxy-3-oxo-1H-isoindol-2-yl)cycloheptane-1,4-dione
CID 123173778
2-cyclohexyl-3-oxo-1H-isoindole-4-carboxylic acid
CID 783733
N-(2-cyclopropyl-1-oxo-3H-isoindol-4-yl)formamide
CID 168652997

Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate?
The IUPAC name of (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate (CID 22385719) is (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate.
What is the SMILES notation for (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate?
The canonical SMILES for (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate is CCC(=O)C(=O)Oc1cccc2c1CN(C1CCCC1)C2=O.
What is the InChIKey of (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate?
The InChIKey is WFGZYSUQWQQPNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19NO4/c1-2-14(19)17(21)22-15-9-5-8-12-13(15)10-18(16(12)20)11-6-3-4-7-11/h5,8-9,11H,2-4,6-7,10H2,1H3.
What are the key properties of (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate?
(2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate has a molecular weight of 301.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-1-oxo-3H-isoindol-4-yl) 2-oxobutanoate is sourced from PubChem (CID 22385719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).