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

C38H38N4O9 — CID 163554635

IUPACbenzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
SMILESC[C@H](CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.C[C@H](CO)NC(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4.C11H15NO3.C8H5NO2/c1-13(20-19(24)25-12-14-7-3-2-4-8-14)11-21-17(22)15-9-5-6-10-16(15)18(21)23;1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10,13H,11-12H2,1H3,(H,20,24);2-6,9,13H,7-8H2,1H3,(H,12,14);1-4H,(H,9,10,11)/t13-;9-;/m11./s1
InChIKeyFLYZWRRSSSCIEL-XRHMGPFUSA-N
MW694.74 g/mol
LogP4.46
Rot. Bonds9

About 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

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 (PubChem CID 163554635) has the molecular formula C38H38N4O9 and a molecular weight of 694.74 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namebenzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
PubChem CID163554635
Molecular FormulaC38H38N4O9
Molecular Weight694.74 g/mol
Exact Mass694.26
IUPAC Namebenzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)propan-2-yl]carbamate;benzyl N-[(2R)-1-hydroxypropan-2-yl]carbamate;isoindole-1,3-dione
SMILESC[C@H](CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.C[C@H](CO)NC(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21
InChIInChI=1S/C19H18N2O4.C11H15NO3.C8H5NO2/c1-13(20-19(24)25-12-14-7-3-2-4-8-14)11-21-17(22)15-9-5-6-10-16(15)18(21)23;1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10,13H,11-12H2,1H3,(H,20,24);2-6,9,13H,7-8H2,1H3,(H,12,14);1-4H,(H,9,10,11)/t13-;9-;/m11./s1
InChIKeyFLYZWRRSSSCIEL-XRHMGPFUSA-N
XLogP4.46
TPSA180.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500694.74
LogP ≤ 54.46
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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-[(2S)-3-(1,3-dioxoisoindol-2-yl)-1,1-diphenylpropan-2-yl]carbamate
CID 58067100
benzyl N-[4-cyano-1-(1,3-dioxoisoindol-2-yl)butan-2-yl]carbamate
CID 118398283
benzyl N-[1-[(1,3-dioxoisoindol-2-yl)amino]-1-oxopropan-2-yl]carbamate
CID 11199431
benzyl N-[(2R)-1-(1,3-dioxoisoindol-2-yl)-4-[(2-methylpropan-2-yl)oxycarbonylamino]butan-2-yl]carbamate
CID 71158518
benzyl N-[(2R)-1-iodopropan-2-yl]carbamate
CID 11631115
[7-(1,3-dioxoisoindol-2-yl)-1-(phenylmethoxycarbonylamino)heptyl]-methoxyphosphinic acid
CID 88878050
benzyl N-[(2S)-butan-2-yl]carbamate;(2S)-butan-2-amine;deuterium monohydride
CID 160578481
benzyl N-[1-(2-phenylmethoxyethoxy)propan-2-yl]carbamate
CID 146517395
benzyl N-[(3S)-1-hydroxy-3-methoxybutan-2-yl]carbamate
CID 144673303
benzyl N-[(2R)-1-[4-[(2S)-2,3-dihydroxypropyl]phenyl]propan-2-yl]carbamate
CID 59963897
benzyl (2R)-2-(1,3-dioxoisoindol-2-yl)oxypropanoate
CID 10592122

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C[C@H](CN1C(=O)c2ccccc2C1=O)NC(=O)OCc1ccccc1.C[C@H](CO)NC(=O)OCc1ccccc1.O=C1NC(=O)c2ccccc21.
What is the InChIKey of 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?
The InChIKey is FLYZWRRSSSCIEL-XRHMGPFUSA-N. The full InChI is InChI=1S/C19H18N2O4.C11H15NO3.C8H5NO2/c1-13(20-19(24)25-12-14-7-3-2-4-8-14)11-21-17(22)15-9-5-6-10-16(15)18(21)23;1-9(7-13)12-11(14)15-8-10-5-3-2-4-6-10;10-7-5-3-1-2-4-6(5)8(11)9-7/h2-10,13H,11-12H2,1H3,(H,20,24);2-6,9,13H,7-8H2,1H3,(H,12,14);1-4H,(H,9,10,11)/t13-;9-;/m11./s1.
What are the key properties of 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?
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 has a molecular weight of 694.74 g/mol, XLogP of 4.46, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 163554635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).