4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

C13H21N3O5 — CID 115440582

IUPAC4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN1CCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1=O
InChIInChI=1S/C13H21N3O5/c1-15-4-5-16(8-10(15)17)12(20)14-9-13(11(18)19)2-6-21-7-3-13/h2-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyGOPPKBCAHMAOSM-UHFFFAOYSA-N
MW299.33 g/mol
LogP-0.65
Rot. Bonds3

About 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid

4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (PubChem CID 115440582) has the molecular formula C13H21N3O5 and a molecular weight of 299.33 g/mol. Its IUPAC name is 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.

Molecular Properties

Compound Name4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
PubChem CID115440582
Molecular FormulaC13H21N3O5
Molecular Weight299.33 g/mol
Exact Mass299.15
IUPAC Name4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
SMILESCN1CCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1=O
InChIInChI=1S/C13H21N3O5/c1-15-4-5-16(8-10(15)17)12(20)14-9-13(11(18)19)2-6-21-7-3-13/h2-9H2,1H3,(H,14,20)(H,18,19)
InChIKeyGOPPKBCAHMAOSM-UHFFFAOYSA-N
XLogP-0.65
TPSA99.18 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.33
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(morpholine-4-carbonylamino)methyl]oxane-4-carboxylic acid
CID 113310020
4-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440266
N-ethyl-4-methyl-3-oxopiperazine-1-carboxamide
CID 89097126
4-methyl-3-oxo-N-(2,2,2-trifluoroethyl)piperazine-1-carboxamide
CID 115643195
4-[[[3-(methoxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440579
4-[[(3-methoxypiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 102962837
4-[[(2-methylazepane-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440562
4-[[(3-fluoropiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 154865412
4-[[(2,4-dimethylpiperidine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid
CID 115440502
4-[[[2-(hydroxymethyl)pyrrolidine-1-carbonyl]amino]methyl]oxane-4-carboxylic acid
CID 115440404
1-[[(4-methyl-1,4-diazepane-1-carbonyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 115446252
4-[(propanoylamino)methyl]oxane-4-carboxylic acid
CID 115438294

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The IUPAC name of 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid (CID 115440582) is 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid.
What is the SMILES notation for 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The canonical SMILES for 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is CN1CCN(C(=O)NCC2(C(=O)O)CCOCC2)CC1=O.
What is the InChIKey of 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
The InChIKey is GOPPKBCAHMAOSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N3O5/c1-15-4-5-16(8-10(15)17)12(20)14-9-13(11(18)19)2-6-21-7-3-13/h2-9H2,1H3,(H,14,20)(H,18,19).
What are the key properties of 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid?
4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid has a molecular weight of 299.33 g/mol, XLogP of -0.65, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-methyl-3-oxopiperazine-1-carbonyl)amino]methyl]oxane-4-carboxylic acid is sourced from PubChem (CID 115440582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).