1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate

C14H15NO5 — CID 174619907

IUPAC1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)ON2CCC(=O)C2)c1C
InChIInChI=1S/C14H15NO5/c1-9-11(13(17)19-2)4-3-5-12(9)14(18)20-15-7-6-10(16)8-15/h3-5H,6-8H2,1-2H3
InChIKeyDRNBNIHUYZWMAB-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.13
Rot. Bonds3

About 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate

1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate (PubChem CID 174619907) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate
PubChem CID174619907
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Name1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate
SMILESCOC(=O)c1cccc(C(=O)ON2CCC(=O)C2)c1C
InChIInChI=1S/C14H15NO5/c1-9-11(13(17)19-2)4-3-5-12(9)14(18)20-15-7-6-10(16)8-15/h3-5H,6-8H2,1-2H3
InChIKeyDRNBNIHUYZWMAB-UHFFFAOYSA-N
XLogP1.13
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

3-(3-methoxycarbonyl-2-methylphenyl)-2-methylbenzoic acid
CID 175198121
methyl 3-methoxy-2-methylbenzoate
CID 12527049
methyl 2-methyl-3-propanethioylbenzoate
CID 152691569
methyl 1-cyclobutyl-2-oxopyridine-3-carboxylate
CID 139390457
di(113C)methyl benzene-1,2-dicarboxylate
CID 131668060
methyl 3-[[4-(2,5-dioxopyrrolidin-1-yl)phenyl]sulfonylamino]-2-methylbenzoate
CID 100538749
methyl 3-(3,4-dihydroxy-2-methylphenyl)-2-methylbenzoate
CID 59544403
methyl 2-methyl-3-[(1-methylpiperidine-4-carbonyl)amino]benzoate
CID 50875352
dimethyl benzene-1,2-dicarboxylate;methane
CID 161056666
methyl 2-methyl-3-[4-(methylaminomethyl)piperidin-1-yl]sulfonylbenzoate;hydrochloride
CID 119978272
ethane;methyl 2-dimethoxyboranylbenzoate
CID 91505681
piperidin-1-yl 2-methylbenzoate
CID 174733401

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate?
The IUPAC name of 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate (CID 174619907) is 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate.
What is the SMILES notation for 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate?
The canonical SMILES for 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate is COC(=O)c1cccc(C(=O)ON2CCC(=O)C2)c1C.
What is the InChIKey of 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate?
The InChIKey is DRNBNIHUYZWMAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-9-11(13(17)19-2)4-3-5-12(9)14(18)20-15-7-6-10(16)8-15/h3-5H,6-8H2,1-2H3.
What are the key properties of 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate?
1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate has a molecular weight of 277.28 g/mol, XLogP of 1.13, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 3-O-(3-oxopyrrolidin-1-yl) 2-methylbenzene-1,3-dicarboxylate is sourced from PubChem (CID 174619907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).