methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate

C16H18N2O5 — CID 138972413

IUPACmethyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(C=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-17(16(22)23-2)11(10-19)6-5-9-18-14(20)12-7-3-4-8-13(12)15(18)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3
InChIKeyRZNXEQRKGOYTFT-UHFFFAOYSA-N
MW318.33 g/mol
LogP1.33
Rot. Bonds6

About methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate

methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate (PubChem CID 138972413) has the molecular formula C16H18N2O5 and a molecular weight of 318.33 g/mol. Its IUPAC name is methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate.

Molecular Properties

Compound Namemethyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate
PubChem CID138972413
Molecular FormulaC16H18N2O5
Molecular Weight318.33 g/mol
Exact Mass318.12
IUPAC Namemethyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate
SMILESCOC(=O)N(C)C(C=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C16H18N2O5/c1-17(16(22)23-2)11(10-19)6-5-9-18-14(20)12-7-3-4-8-13(12)15(18)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3
InChIKeyRZNXEQRKGOYTFT-UHFFFAOYSA-N
XLogP1.33
TPSA83.99 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.33
LogP ≤ 51.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(2S)-6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528677
6-(1,3-dioxoisoindol-2-yl)-2-[methoxycarbonyl(methyl)amino]hexanoic acid
CID 175528679
methyl N-[2-(1,3-dioxoisoindol-2-yl)ethyl]-N-methylcarbamate
CID 170984962
methyl 2-cyano-6-(1,3-dioxoisoindol-2-yl)hexanoate
CID 156849952
2-[4-(1,3-dioxoisoindol-2-yl)(1,4-13C2)butyl]isoindole-1,3-dione
CID 10784038
(2S)-5-(1,3-dioxoisoindol-2-yl)-2-hydroxypentanoic acid
CID 22795885
N-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]formamide
CID 56766373
3-[3-(1,3-dioxoisoindol-2-yl)propyl-methylamino]propanoic acid
CID 82224048
N-tert-butyl-4-(1,3-dioxoisoindol-2-yl)-N-[(4-methoxyphenyl)methyl]butanamide
CID 3891356
10-(1,3-dioxoisoindol-2-yl)decyl-tris(4-methoxyphenyl)phosphanium
CID 70693782
2-(6-methoxyhexyl)isoindole-1,3-dione
CID 14947433
2-[7-(dimethylamino)heptyl]isoindole-1,3-dione
CID 139959528

Frequently Asked Questions

What is the IUPAC name of methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate?
The IUPAC name of methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate (CID 138972413) is methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate.
What is the SMILES notation for methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate?
The canonical SMILES for methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate is COC(=O)N(C)C(C=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate?
The InChIKey is RZNXEQRKGOYTFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O5/c1-17(16(22)23-2)11(10-19)6-5-9-18-14(20)12-7-3-4-8-13(12)15(18)21/h3-4,7-8,10-11H,5-6,9H2,1-2H3.
What are the key properties of methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate?
methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate has a molecular weight of 318.33 g/mol, XLogP of 1.33, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[5-(1,3-dioxoisoindol-2-yl)-1-oxopentan-2-yl]-N-methylcarbamate is sourced from PubChem (CID 138972413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).