methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate

C9H12N2O4 — CID 12857568

IUPACmethyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate
SMILESCOC(=O)CC1C(=O)NC(C)=C1C(N)=O
InChIInChI=1S/C9H12N2O4/c1-4-7(8(10)13)5(9(14)11-4)3-6(12)15-2/h5H,3H2,1-2H3,(H2,10,13)(H,11,14)
InChIKeyJYGITMBUDHBZRJ-UHFFFAOYSA-N
MW212.20 g/mol
LogP-0.95
Rot. Bonds3

About methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate

methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate (PubChem CID 12857568) has the molecular formula C9H12N2O4 and a molecular weight of 212.20 g/mol. Its IUPAC name is methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate.

Molecular Properties

Compound Namemethyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate
PubChem CID12857568
Molecular FormulaC9H12N2O4
Molecular Weight212.20 g/mol
Exact Mass212.08
IUPAC Namemethyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate
SMILESCOC(=O)CC1C(=O)NC(C)=C1C(N)=O
InChIInChI=1S/C9H12N2O4/c1-4-7(8(10)13)5(9(14)11-4)3-6(12)15-2/h5H,3H2,1-2H3,(H2,10,13)(H,11,14)
InChIKeyJYGITMBUDHBZRJ-UHFFFAOYSA-N
XLogP-0.95
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.20
LogP ≤ 5-0.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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methyl 2-methyl-3-(2,4,6-trioxo-1,3-diazinan-5-yl)propanoate
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methyl 2-[(2S)-5-oxopyrrolidin-2-yl]acetate
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methyl 2-[(1S,2S,4S)-4,7,7-trimethyl-3-oxo-2-bicyclo[2.2.1]heptanyl]acetate
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2-[4-ethyl-5-(2-methoxy-2-oxoethoxy)carbonyl-2,6-dimethyl-1,4-dihydropyridine-3-carbonyl]oxyacetic acid
CID 58065637
methyl 2-(7-bromo-5-methyl-3-oxo-2,4-dihydro-1H-quinoxalin-2-yl)acetate
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CID 4239381

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate?
The IUPAC name of methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate (CID 12857568) is methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate.
What is the SMILES notation for methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate?
The canonical SMILES for methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate is COC(=O)CC1C(=O)NC(C)=C1C(N)=O.
What is the InChIKey of methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate?
The InChIKey is JYGITMBUDHBZRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4/c1-4-7(8(10)13)5(9(14)11-4)3-6(12)15-2/h5H,3H2,1-2H3,(H2,10,13)(H,11,14).
What are the key properties of methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate?
methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate has a molecular weight of 212.20 g/mol, XLogP of -0.95, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-carbamoyl-5-methyl-2-oxo-1,3-dihydropyrrol-3-yl)acetate is sourced from PubChem (CID 12857568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).