ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate

C21H27N3O5 — CID 55349281

IUPACethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H27N3O5/c1-4-29-21(28)23-11-9-14(10-12-23)22-18(25)17(13(2)3)24-19(26)15-7-5-6-8-16(15)20(24)27/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyOUCKIBLITAKDBK-UHFFFAOYSA-N
MW401.46 g/mol
LogP2.04
Rot. Bonds5

About ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate

ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate (PubChem CID 55349281) has the molecular formula C21H27N3O5 and a molecular weight of 401.46 g/mol. Its IUPAC name is ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
PubChem CID55349281
Molecular FormulaC21H27N3O5
Molecular Weight401.46 g/mol
Exact Mass401.20
IUPAC Nameethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1
InChIInChI=1S/C21H27N3O5/c1-4-29-21(28)23-11-9-14(10-12-23)22-18(25)17(13(2)3)24-19(26)15-7-5-6-8-16(15)20(24)27/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,25)
InChIKeyOUCKIBLITAKDBK-UHFFFAOYSA-N
XLogP2.04
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.46
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-cycloheptyl-2-(1,3-dioxoisoindol-2-yl)-3-methylpentanamide
CID 84873355
(2S)-N-(1-acetylpiperidin-4-yl)-2-(1,3-dioxoisoindol-2-yl)-4-methylpentanamide
CID 39966068
2-(1,3-dioxoisoindol-2-yl)-3-methyl-N-piperidin-3-ylbutanamide
CID 119427532
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[[2-(dimethylamino)-2-phenylacetyl]amino]piperidine-1-carboxylate
CID 47840553
ethyl 4-[[3-methyl-2-[1-(1-methylindol-3-yl)-3-oxo-1H-isoindol-2-yl]pentanoyl]amino]piperidine-1-carboxylate
CID 3541094
ethyl 4-(2-bromopropanoylamino)piperidine-1-carboxylate
CID 103693309
ethyl 4-[[(2S)-2-aminobutanoyl]amino]piperidine-1-carboxylate
CID 79025288
ethyl 4-[2-(2-propan-2-ylphenoxy)propanoylamino]piperidine-1-carboxylate
CID 108560850
2-(1,3-dioxoisoindol-2-yl)-N-[1-(4-oxopentanoyl)piperidin-4-yl]propanamide
CID 108551680
2-[1-(4-aminopiperidin-1-yl)-3-methyl-1-oxobutan-2-yl]isoindole-1,3-dione;hydrochloride
CID 119375549
ethyl 4-(9H-fluoren-9-ylamino)piperidine-1-carboxylate
CID 40515300

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate (CID 55349281) is ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)C(C(C)C)N2C(=O)c3ccccc3C2=O)CC1.
What is the InChIKey of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate?
The InChIKey is OUCKIBLITAKDBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O5/c1-4-29-21(28)23-11-9-14(10-12-23)22-18(25)17(13(2)3)24-19(26)15-7-5-6-8-16(15)20(24)27/h5-8,13-14,17H,4,9-12H2,1-3H3,(H,22,25).
What are the key properties of ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate has a molecular weight of 401.46 g/mol, XLogP of 2.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 55349281), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).