(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate

C20H18N2O6 — CID 660529

IUPAC(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyIVTNFOYXDKYBKS-UHFFFAOYSA-N
MW382.37 g/mol
LogP2.10
Rot. Bonds6

About (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate

(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate (PubChem CID 660529) has the molecular formula C20H18N2O6 and a molecular weight of 382.37 g/mol. Its IUPAC name is (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate.

Molecular Properties

Compound Name(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
PubChem CID660529
Molecular FormulaC20H18N2O6
Molecular Weight382.37 g/mol
Exact Mass382.12
IUPAC Name(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate
SMILESCC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26)
InChIKeyIVTNFOYXDKYBKS-UHFFFAOYSA-N
XLogP2.10
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.37
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

cyanomethyl (2S)-2-(1,3-dioxoisoindol-2-yl)-3-phenylpropanoate
CID 2397430
[2-Oxo-2-(1-phenylethylamino)ethyl] 2-(1,3-dioxoisoindol-2-yl)acetate
CID 4344657
(1,3-Dioxo-1,3-dihydro-isoindol-2-yl)-acetic acid 1-cyclohexylcarbamoyl-ethyl ester
CID 6487552
2-(1,3-dioxoisoindol-2-yl)ethyl (2S)-2-[(2-fluorobenzoyl)amino]-3-methylbutanoate
CID 7959031
(2S)-5-oxo-1-(3-oxo-1,3-dihydroisobenzofuran-1-yl)-N-((tetrahydrofuran-2-yl)methyl)pyrrolidine-2-carboxamide
CID 16399052
2-(4-methylphenyl)-2-oxoethyl N-[(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)acetyl]glycinate
CID 2898064
(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)methyl benzoate
CID 1322784
benzyl N-[(2S)-1-(1,3-dihydroisoindol-2-yl)-1-oxo-6-(prop-2-enoylamino)hexan-2-yl]carbamate
CID 71459384
MS-2764
CID 3796131
(2S)-5-(Benzyloxy)-2-(1,3-dioxo-1,3-dihydro-2H-isoindol-2-yl)-5-oxopentanoic acid
CID 11100670
Dimethyl 2,2'-(1,7-dioxa-4,10-diazacyclododecane-4,10-dicarbonyl)dibenzoate
CID 1121702
[2-(Dimethylamino)-2-oxoethyl] 3-[(1,3-dioxoisoindol-2-yl)methyl]benzoate
CID 2114986

Frequently Asked Questions

What is the IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The IUPAC name of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate (CID 660529) is (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate.
What is the SMILES notation for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The canonical SMILES for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate is CC(NC(=O)OCc1ccccc1)C(=O)OCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
The InChIKey is IVTNFOYXDKYBKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O6/c1-13(21-20(26)27-11-14-7-3-2-4-8-14)19(25)28-12-22-17(23)15-9-5-6-10-16(15)18(22)24/h2-10,13H,11-12H2,1H3,(H,21,26).
What are the key properties of (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate?
(1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate has a molecular weight of 382.37 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1,3-dioxoisoindol-2-yl)methyl 2-(phenylmethoxycarbonylamino)propanoate is sourced from PubChem (CID 660529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).