ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

C22H27N3O6 — CID 54539883

IUPACethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C#N)(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O6/c1-5-30-19(28)22(14-23,24-20(29)31-21(2,3)4)12-8-9-13-25-17(26)15-10-6-7-11-16(15)18(25)27/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,24,29)
InChIKeyZCKBBSGIMZFXNB-UHFFFAOYSA-N
MW429.47 g/mol
LogP2.80
Rot. Bonds8

About ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate

ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (PubChem CID 54539883) has the molecular formula C22H27N3O6 and a molecular weight of 429.47 g/mol. Its IUPAC name is ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.

Molecular Properties

Compound Nameethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
PubChem CID54539883
Molecular FormulaC22H27N3O6
Molecular Weight429.47 g/mol
Exact Mass429.19
IUPAC Nameethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
SMILESCCOC(=O)C(C#N)(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C
InChIInChI=1S/C22H27N3O6/c1-5-30-19(28)22(14-23,24-20(29)31-21(2,3)4)12-8-9-13-25-17(26)15-10-6-7-11-16(15)18(25)27/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,24,29)
InChIKeyZCKBBSGIMZFXNB-UHFFFAOYSA-N
XLogP2.80
TPSA125.80 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.47
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 6-amino-2-cyano-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate
CID 54305171
diethyl 2-[2-[4-[5-(1,3-dioxoisoindol-2-yl)pentyl]phenyl]-2-oxoethyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 58219466
diethyl 2-[4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbothioylsulfanylbutyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanedioate
CID 102394914
tert-butyl (2S)-5-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]pentanoate
CID 134843419
(2R)-4-(1,3-dioxoisoindol-2-yl)-2-ethoxycarbonyl-2-methylbutanoic acid
CID 71517830
O-ethyl [1-(1,3-dioxoisoindol-2-yl)-4-methyl-4-[(2-methylpropan-2-yl)oxycarbonylamino]pentan-3-yl]sulfanylmethanethioate
CID 102394912
tert-butyl N-[[1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-2-yl]methyl]carbamate
CID 162419836
2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid;2-propylisoindole-1,3-dione
CID 177146096
ethyl 18-(1,3-dioxoisoindol-2-yl)octadecanoate
CID 70138302
tert-butyl N-[[(3S)-1-[4-(1,3-dioxoisoindol-2-yl)butyl]pyrrolidin-3-yl]methyl]carbamate
CID 54209894
tert-butyl N-[3-[2-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]anilino]-3-oxopropyl]carbamate
CID 108920274
tert-butyl N-[3-(1,3-dioxobenzo[de]isoquinolin-2-yl)propyl]carbamate
CID 141299270

Frequently Asked Questions

What is the IUPAC name of ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The IUPAC name of ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate (CID 54539883) is ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate.
What is the SMILES notation for ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The canonical SMILES for ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is CCOC(=O)C(C#N)(CCCCN1C(=O)c2ccccc2C1=O)NC(=O)OC(C)(C)C.
What is the InChIKey of ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
The InChIKey is ZCKBBSGIMZFXNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O6/c1-5-30-19(28)22(14-23,24-20(29)31-21(2,3)4)12-8-9-13-25-17(26)15-10-6-7-11-16(15)18(25)27/h6-7,10-11H,5,8-9,12-13H2,1-4H3,(H,24,29).
What are the key properties of ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate?
ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate has a molecular weight of 429.47 g/mol, XLogP of 2.80, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]hexanoate is sourced from PubChem (CID 54539883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).