methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate

C14H16N2O4 — CID 78981862

IUPACmethyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C14H16N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)11-6-12(17)15-8-11/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyXVSHXAYJTDGYAT-UHFFFAOYSA-N
MW276.29 g/mol
LogP0.23
Rot. Bonds4

About methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate

methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate (PubChem CID 78981862) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
PubChem CID78981862
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Namemethyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CNC(=O)C2)cc1
InChIInChI=1S/C14H16N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)11-6-12(17)15-8-11/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,18)
InChIKeyXVSHXAYJTDGYAT-UHFFFAOYSA-N
XLogP0.23
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
CID 107435812
N-[(4-chlorophenyl)methyl]-5-oxopyrrolidine-3-carboxamide
CID 78981486
5-oxo-N-(pyridin-4-ylmethyl)pyrrolidine-3-carboxamide
CID 78982237
methyl 4-[[[(3R)-piperidine-3-carbonyl]amino]methyl]benzoate
CID 81139605
ethane;methyl 4-[[(4-aminocyclohexanecarbonyl)amino]methyl]benzoate
CID 145465923
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
methyl 4-[[(2-methylpiperidine-4-carbonyl)amino]methyl]benzoate
CID 106739738
methyl 4-[[(9-oxobicyclo[3.3.1]nonane-3-carbonyl)amino]methyl]benzoate
CID 18084141
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
methyl 4-[(1,2,3,4-tetrahydronaphthalene-2-carbonylamino)methyl]benzoate
CID 51355167
N-[[4-[4-(diethylamino)anilino]phenyl]methyl]-5-oxopyrrolidine-3-carboxamide
CID 166062467
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate (CID 78981862) is methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CNC(=O)C2)cc1.
What is the InChIKey of methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate?
The InChIKey is XVSHXAYJTDGYAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-20-14(19)10-4-2-9(3-5-10)7-16-13(18)11-6-12(17)15-8-11/h2-5,11H,6-8H2,1H3,(H,15,17)(H,16,18).
What are the key properties of methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate?
methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate has a molecular weight of 276.29 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 78981862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).