benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate

C21H19N3O4 — CID 118398283

IUPACbenzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
SMILESN#CCCC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O4/c22-12-6-9-16(23-21(27)28-14-15-7-2-1-3-8-15)13-24-19(25)17-10-4-5-11-18(17)20(24)26/h1-5,7-8,10-11,16H,6,9,13-14H2,(H,23,27)
InChIKeySUMJJTDVIYFRBF-UHFFFAOYSA-N
MW377.40 g/mol
LogP2.88
Rot. Bonds7

About benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate

benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate (PubChem CID 118398283) has the molecular formula C21H19N3O4 and a molecular weight of 377.40 g/mol. Its IUPAC name is benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
PubChem CID118398283
Molecular FormulaC21H19N3O4
Molecular Weight377.40 g/mol
Exact Mass377.14
IUPAC Namebenzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
SMILESN#CCCC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1
InChIInChI=1S/C21H19N3O4/c22-12-6-9-16(23-21(27)28-14-15-7-2-1-3-8-15)13-24-19(25)17-10-4-5-11-18(17)20(24)26/h1-5,7-8,10-11,16H,6,9,13-14H2,(H,23,27)
InChIKeySUMJJTDVIYFRBF-UHFFFAOYSA-N
XLogP2.88
TPSA99.50 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.40
LogP ≤ 52.88
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

benzyl N-[2-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)ethyl]carbamate
CID 134832239
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
benzyl N-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
methyl 4-cyano-2-(phenylmethoxycarbonylamino)butanoate
CID 14112976
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
CID 163554635
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
benzyl N-[(2S)-1-[[(2S)-1-[[(2S)-4-cyano-1-hydroxybutan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]carbamate
CID 10505828
(2R)-3-cyano-2-(phenylmethoxycarbonylamino)propanoic acid
CID 12771374
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[1-(1,3-dioxoisoindol-2-yl)-3-methylsulfanylpropyl]carbamate
CID 50876974
methyl (2S)-4-(1,3-dioxoisoindol-2-yl)oxy-2-(phenylmethoxycarbonylamino)butanoate
CID 102474081
5-hydroxy-3-(phenylmethoxycarbonylamino)pentanoic acid
CID 129219869

Frequently Asked Questions

What is the IUPAC name of benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate?
The IUPAC name of benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate (CID 118398283) is benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate?
The canonical SMILES for benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate is N#CCCC(CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.
What is the InChIKey of benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate?
The InChIKey is SUMJJTDVIYFRBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O4/c22-12-6-9-16(23-21(27)28-14-15-7-2-1-3-8-15)13-24-19(25)17-10-4-5-11-18(17)20(24)26/h1-5,7-8,10-11,16H,6,9,13-14H2,(H,23,27).
What are the key properties of benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate?
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate has a molecular weight of 377.40 g/mol, XLogP of 2.88, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate is sourced from PubChem (CID 118398283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).