(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid

C12H20N2O4 — CID 112746710

IUPAC(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid
SMILESCOCC1CCCN(C(=O)NC/C=C/C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-18-9-10-4-3-7-14(8-10)12(17)13-6-2-5-11(15)16/h2,5,10H,3-4,6-9H2,1H3,(H,13,17)(H,15,16)/b5-2+
InChIKeyGYVJJEKFJXTBIW-GORDUTHDSA-N
MW256.30 g/mol
LogP0.70
Rot. Bonds5

About (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid

(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid (PubChem CID 112746710) has the molecular formula C12H20N2O4 and a molecular weight of 256.30 g/mol. Its IUPAC name is (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid
PubChem CID112746710
Molecular FormulaC12H20N2O4
Molecular Weight256.30 g/mol
Exact Mass256.14
IUPAC Name(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid
SMILESCOCC1CCCN(C(=O)NC/C=C/C(=O)O)C1
InChIInChI=1S/C12H20N2O4/c1-18-9-10-4-3-7-14(8-10)12(17)13-6-2-5-11(15)16/h2,5,10H,3-4,6-9H2,1H3,(H,13,17)(H,15,16)/b5-2+
InChIKeyGYVJJEKFJXTBIW-GORDUTHDSA-N
XLogP0.70
TPSA78.87 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.30
LogP ≤ 50.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-4-[(3S)-3-(methoxymethyl)piperidin-1-yl]-4-oxobut-2-enoic acid
CID 129414306
3-(methoxymethyl)-N-methylpiperidine-1-carboxamide
CID 103663303
5-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-5-oxopentanoic acid
CID 106587526
N-[2-[3-(methoxymethyl)piperidin-1-yl]-2-oxoethyl]acetamide
CID 164604576
1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclopropane-1-carboxylic acid
CID 106588000
4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 106587525
2-[1-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]cyclobutyl]acetic acid
CID 106588104
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
N-[(4-chlorophenyl)methyl]-3-(methoxymethyl)piperidine-1-carboxamide
CID 90505510
(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid
CID 112746640
N-(4-hydroxy-2,2-dimethylpentyl)-3-(methoxymethyl)piperidine-1-carboxamide
CID 111507311

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid (CID 112746710) is (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid is COCC1CCCN(C(=O)NC/C=C/C(=O)O)C1.
What is the InChIKey of (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid?
The InChIKey is GYVJJEKFJXTBIW-GORDUTHDSA-N. The full InChI is InChI=1S/C12H20N2O4/c1-18-9-10-4-3-7-14(8-10)12(17)13-6-2-5-11(15)16/h2,5,10H,3-4,6-9H2,1H3,(H,13,17)(H,15,16)/b5-2+.
What are the key properties of (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid?
(E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid has a molecular weight of 256.30 g/mol, XLogP of 0.70, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[3-(methoxymethyl)piperidine-1-carbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 112746710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).