prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate

C21H25N3O5 — CID 108562084

IUPACprop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H25N3O5/c1-2-14-29-21(28)23-12-9-15(10-13-23)22-18(25)8-5-11-24-19(26)16-6-3-4-7-17(16)20(24)27/h2-4,6-7,15H,1,5,8-14H2,(H,22,25)
InChIKeyIJYHLJDJSIJBGW-UHFFFAOYSA-N
MW399.45 g/mol
LogP1.97
Rot. Bonds7

About prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate

prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate (PubChem CID 108562084) has the molecular formula C21H25N3O5 and a molecular weight of 399.45 g/mol. Its IUPAC name is prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameprop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
PubChem CID108562084
Molecular FormulaC21H25N3O5
Molecular Weight399.45 g/mol
Exact Mass399.18
IUPAC Nameprop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
SMILESC=CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H25N3O5/c1-2-14-29-21(28)23-12-9-15(10-13-23)22-18(25)8-5-11-24-19(26)16-6-3-4-7-17(16)20(24)27/h2-4,6-7,15H,1,5,8-14H2,(H,22,25)
InChIKeyIJYHLJDJSIJBGW-UHFFFAOYSA-N
XLogP1.97
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.45
LogP ≤ 51.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

N-[1-(3-chloropropanoyl)piperidin-4-yl]-4-(1,3-dioxoisoindol-2-yl)butanamide
CID 108562077
prop-2-enyl 4-(4-phenoxybutanoylamino)piperidine-1-carboxylate
CID 108561202
ethyl 4-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate
CID 46532388
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]butanamide
CID 108564718
ethyl 4-[[2-[4-(1,3-dioxobenzo[de]isoquinolin-2-yl)butanoyloxy]acetyl]amino]piperidine-1-carboxylate
CID 27929428
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2-methylpropanamide
CID 108558510
N-[1-[4-(1,3-dioxoisoindol-2-yl)butanoyl]piperidin-4-yl]-2,2,2-trifluoroacetamide
CID 108548744
4-(5-bromo-1,3-dioxoisoindol-2-yl)-N-[1-(cyclopropanecarbonyl)piperidin-4-yl]butanamide
CID 46540341
N-[1-[3-(1,3-dioxoisoindol-2-yl)propanoyl]piperidin-4-yl]-3-(4-methylphenyl)propanamide
CID 108556376
N-[(3S)-1-(cyclopropylmethyl)pyrrolidin-3-yl]-3-(1,3-dioxoisoindol-2-yl)propanamide
CID 95307373
prop-2-enyl 4-(pyridine-2-carbonylamino)piperidine-1-carboxylate
CID 108562791
3-cyclohexyl-N-[1-[2-(1,3-dioxoisoindol-2-yl)acetyl]piperidin-4-yl]propanamide
CID 108555684

Frequently Asked Questions

What is the IUPAC name of prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The IUPAC name of prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate (CID 108562084) is prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate.
What is the SMILES notation for prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The canonical SMILES for prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate is C=CCOC(=O)N1CCC(NC(=O)CCCN2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
The InChIKey is IJYHLJDJSIJBGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O5/c1-2-14-29-21(28)23-12-9-15(10-13-23)22-18(25)8-5-11-24-19(26)16-6-3-4-7-17(16)20(24)27/h2-4,6-7,15H,1,5,8-14H2,(H,22,25).
What are the key properties of prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate?
prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate has a molecular weight of 399.45 g/mol, XLogP of 1.97, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for prop-2-enyl 4-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]piperidine-1-carboxylate is sourced from PubChem (CID 108562084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).