4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

C14H22N2O5 — CID 106587525

IUPAC4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCC1CCCN(C(=O)NC(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C14H22N2O5/c1-9(10(2)13(18)19)12(17)15-14(20)16-6-4-5-11(7-16)8-21-3/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyHLLFMBJPUQUIOV-UHFFFAOYSA-N
MW298.34 g/mol
LogP1.00
Rot. Bonds4

About 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid

4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (PubChem CID 106587525) has the molecular formula C14H22N2O5 and a molecular weight of 298.34 g/mol. Its IUPAC name is 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
PubChem CID106587525
Molecular FormulaC14H22N2O5
Molecular Weight298.34 g/mol
Exact Mass298.15
IUPAC Name4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
SMILESCOCC1CCCN(C(=O)NC(=O)C(C)=C(C)C(=O)O)C1
InChIInChI=1S/C14H22N2O5/c1-9(10(2)13(18)19)12(17)15-14(20)16-6-4-5-11(7-16)8-21-3/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20)
InChIKeyHLLFMBJPUQUIOV-UHFFFAOYSA-N
XLogP1.00
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid with MolForge

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Related Compounds

3-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 103663303
5-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 106587526
1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 106588000
4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclohexane-1-carboxylic acid
CID 106587983
3-hydroxy-2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]propanoic acid
CID 106588055
(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid
CID 112746710
N-[2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 164604576
azepan-1-yl-[3-(methoxymethyl)piperidin-1-yl]methanone
CID 106586477
2-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]hexanoic acid
CID 106587981
N-benzhydryl-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505520
2-[1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 106588104
(3R)-N-[(1R,2R)-2-methoxycyclohexyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 124741783

Frequently Asked Questions

What is the IUPAC name of 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The IUPAC name of 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid (CID 106587525) is 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is COCC1CCCN(C(=O)NC(=O)C(C)=C(C)C(=O)O)C1.
What is the InChIKey of 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
The InChIKey is HLLFMBJPUQUIOV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H22N2O5/c1-9(10(2)13(18)19)12(17)15-14(20)16-6-4-5-11(7-16)8-21-3/h11H,4-8H2,1-3H3,(H,18,19)(H,15,17,20).
What are the key properties of 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid?
4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid has a molecular weight of 298.34 g/mol, XLogP of 1.00, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid is sourced from PubChem (CID 106587525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).