methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate

C14H17N3O4 — CID 107435812

IUPACmethyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CNC(=O)CN2)cc1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)10-4-2-9(3-5-10)6-17-13(19)11-7-16-12(18)8-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,18)(H,17,19)
InChIKeyMEBAQILWIDJLCC-UHFFFAOYSA-N
MW291.31 g/mol
LogP-0.82
Rot. Bonds4

About methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate

methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate (PubChem CID 107435812) has the molecular formula C14H17N3O4 and a molecular weight of 291.31 g/mol. Its IUPAC name is methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
PubChem CID107435812
Molecular FormulaC14H17N3O4
Molecular Weight291.31 g/mol
Exact Mass291.12
IUPAC Namemethyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate
SMILESCOC(=O)c1ccc(CNC(=O)C2CNC(=O)CN2)cc1
InChIInChI=1S/C14H17N3O4/c1-21-14(20)10-4-2-9(3-5-10)6-17-13(19)11-7-16-12(18)8-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,18)(H,17,19)
InChIKeyMEBAQILWIDJLCC-UHFFFAOYSA-N
XLogP-0.82
TPSA96.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.31
LogP ≤ 5-0.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 4-[[(5-oxopyrrolidine-3-carbonyl)amino]methyl]benzoate
CID 78981862
5-oxo-N-[(4-sulfamoylphenyl)methyl]piperazine-2-carboxamide
CID 76890368
methyl 4-[[(4-hydroxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274532
methyl 4-[[(4-methoxypyrrolidine-2-carbonyl)amino]methyl]benzoate
CID 61274724
N-[2-(4-methoxyphenyl)ethyl]-5-oxopiperazine-2-carboxamide
CID 107433442
N-[[2-(methoxymethyl)phenyl]methyl]-5-oxopiperazine-2-carboxamide
CID 107434801
N-[(2-methoxy-3-pyridinyl)methyl]-5-oxopiperazine-2-carboxamide
CID 107434749
N-[2-(2-methoxyethoxy)ethyl]-5-oxopiperazine-2-carboxamide
CID 107436155
N-[(5-ethylthiophen-2-yl)methyl]-5-oxopiperazine-2-carboxamide
CID 114137130
N-[[2-[(dimethylamino)methyl]phenyl]methyl]-5-oxopiperazine-2-carboxamide
CID 107435917
methyl 4-[[(6-oxopiperidin-3-yl)amino]methyl]benzoate
CID 63663688
N-[3-(2-methoxyethoxy)propyl]-5-oxopiperazine-2-carboxamide
CID 107435769

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate?
The IUPAC name of methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate (CID 107435812) is methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate.
What is the SMILES notation for methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate?
The canonical SMILES for methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate is COC(=O)c1ccc(CNC(=O)C2CNC(=O)CN2)cc1.
What is the InChIKey of methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate?
The InChIKey is MEBAQILWIDJLCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O4/c1-21-14(20)10-4-2-9(3-5-10)6-17-13(19)11-7-16-12(18)8-15-11/h2-5,11,15H,6-8H2,1H3,(H,16,18)(H,17,19).
What are the key properties of methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate?
methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate has a molecular weight of 291.31 g/mol, XLogP of -0.82, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[(5-oxopiperazine-2-carbonyl)amino]methyl]benzoate is sourced from PubChem (CID 107435812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).