ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate

C21H28N4O6 — CID 87323966

IUPACethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)CCN2Cc3cc(/C(N)=N/O)ccc3C2=O)CC1
InChIInChI=1S/C21H28N4O6/c1-2-30-19(27)13-31-16-5-8-24(9-6-16)18(26)7-10-25-12-15-11-14(20(22)23-29)3-4-17(15)21(25)28/h3-4,11,16,29H,2,5-10,12-13H2,1H3,(H2,22,23)
InChIKeyRMZTXDQWKUXIKL-UHFFFAOYSA-N
MW432.48 g/mol
LogP0.70
Rot. Bonds8

About ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate

ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate (PubChem CID 87323966) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate.

Molecular Properties

Compound Nameethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
PubChem CID87323966
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Nameethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate
SMILESCCOC(=O)COC1CCN(C(=O)CCN2Cc3cc(/C(N)=N/O)ccc3C2=O)CC1
InChIInChI=1S/C21H28N4O6/c1-2-30-19(27)13-31-16-5-8-24(9-6-16)18(26)7-10-25-12-15-11-14(20(22)23-29)3-4-17(15)21(25)28/h3-4,11,16,29H,2,5-10,12-13H2,1H3,(H2,22,23)
InChIKeyRMZTXDQWKUXIKL-UHFFFAOYSA-N
XLogP0.70
TPSA134.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[2-chloro-4-[2-[6-(N'-hydroxycarbamimidoyl)-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 73096477
ethyl 2-[2,6-bis(ethylsulfonyl)-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]phenoxy]acetate
CID 11319343
ethyl 2-[5-hydroxy-4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-propan-2-ylphenoxy]acetate
CID 87323107
ethyl 2-[4-[2-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-3-prop-2-enoxyphenoxy]acetate
CID 87323583
ethyl 2-[1-[5-(ethoxycarbonylamino)-2-[[4-[(Z)-N'-hydroxycarbamimidoyl]benzoyl]amino]pentanoyl]piperidin-4-yl]oxyacetate
CID 19691628
benzyl 2-[3-hydroxy-4-[2-[6-[(E)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]acetyl]-2-methylphenoxy]acetate
CID 11260608
ethyl 2-[1-[(4-cyanobenzoyl)carbamoyl]piperidin-4-yl]oxyacetate
CID 23369999
ethyl 2-[1-[4-(4-cyanophenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 57277206
ethyl 2-[1-[4-(4-carbamimidoylphenyl)-3-methyl-4-oxobutanoyl]piperidin-4-yl]oxyacetate
CID 86754709
ethyl 4-(4-ethoxypiperidin-1-yl)-4-oxobutanoate
CID 61150674
ethyl 3-[2-cyclopropyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propanoate
CID 88907634
2-[1-[2-[[4-(N'-hydroxycarbamimidoyl)benzoyl]amino]propanoyl]piperidin-4-yl]oxyacetic acid
CID 85088263

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate?
The IUPAC name of ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate (CID 87323966) is ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate.
What is the SMILES notation for ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate?
The canonical SMILES for ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate is CCOC(=O)COC1CCN(C(=O)CCN2Cc3cc(/C(N)=N/O)ccc3C2=O)CC1.
What is the InChIKey of ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate?
The InChIKey is RMZTXDQWKUXIKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-2-30-19(27)13-31-16-5-8-24(9-6-16)18(26)7-10-25-12-15-11-14(20(22)23-29)3-4-17(15)21(25)28/h3-4,11,16,29H,2,5-10,12-13H2,1H3,(H2,22,23).
What are the key properties of ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate?
ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate has a molecular weight of 432.48 g/mol, XLogP of 0.70, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[1-[3-[6-[(Z)-N'-hydroxycarbamimidoyl]-3-oxo-1H-isoindol-2-yl]propanoyl]piperidin-4-yl]oxyacetate is sourced from PubChem (CID 87323966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).