dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate

C10H13NO6 — CID 102195552

IUPACdimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C10H13NO6/c1-11-6(12)4-5(8(11)13)7(9(14)16-2)10(15)17-3/h5,7H,4H2,1-3H3/t5-/m0/s1
InChIKeyVDLDIJWADAJFJS-YFKPBYRVSA-N
MW243.21 g/mol
LogP-1.05
Rot. Bonds3

About dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate

dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate (PubChem CID 102195552) has the molecular formula C10H13NO6 and a molecular weight of 243.21 g/mol. Its IUPAC name is dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
PubChem CID102195552
Molecular FormulaC10H13NO6
Molecular Weight243.21 g/mol
Exact Mass243.07
IUPAC Namedimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
SMILESCOC(=O)C(C(=O)OC)[C@@H]1CC(=O)N(C)C1=O
InChIInChI=1S/C10H13NO6/c1-11-6(12)4-5(8(11)13)7(9(14)16-2)10(15)17-3/h5,7H,4H2,1-3H3/t5-/m0/s1
InChIKeyVDLDIJWADAJFJS-YFKPBYRVSA-N
XLogP-1.05
TPSA89.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

dimethyl 2-[(3R)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471780
(3R)-3-[1-(4-methoxyphenyl)-1,3-dioxobutan-2-yl]-1-methylpyrrolidine-2,5-dione
CID 139260105
ethane;1-methyl-3-propan-2-ylpyrrolidine-2,5-dione
CID 170724271
methyl 3-(4-chlorophenyl)-2-[(3R)-1-ethyl-2,5-dioxopyrrolidin-3-yl]-3-oxopropanoate
CID 139260088
dimethyl 2-[(3R)-2,5-dioxopyrrolidin-3-yl]propanedioate
CID 125471699
(1-methyl-2,5-dioxopyrrolidin-3-yl)mercury
CID 142151473
dimethyl 2-[(1S)-2-oxocycloheptyl]propanedioate
CID 101252354
2-[(1-methyl-2,5-dioxopyrrolidin-3-yl)amino]propanoic acid
CID 43638674
(3R)-1-methyl-3-[(1S)-1-phenylethyl]pyrrolidine-2,5-dione
CID 98079235
methyl 2-bromo-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanoate
CID 81092584
tert-butyl N-(1-methyl-2,5-dioxopyrrolidin-3-yl)carbamate
CID 58735408
N-(1-methyl-2,5-dioxopyrrolidin-3-yl)pyrrolidine-1-carboxamide
CID 116656505

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate?
The IUPAC name of dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate (CID 102195552) is dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate.
What is the SMILES notation for dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate?
The canonical SMILES for dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate is COC(=O)C(C(=O)OC)[C@@H]1CC(=O)N(C)C1=O.
What is the InChIKey of dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate?
The InChIKey is VDLDIJWADAJFJS-YFKPBYRVSA-N. The full InChI is InChI=1S/C10H13NO6/c1-11-6(12)4-5(8(11)13)7(9(14)16-2)10(15)17-3/h5,7H,4H2,1-3H3/t5-/m0/s1.
What are the key properties of dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate?
dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate has a molecular weight of 243.21 g/mol, XLogP of -1.05, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(3S)-1-methyl-2,5-dioxopyrrolidin-3-yl]propanedioate is sourced from PubChem (CID 102195552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).