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

C12H21N3O3 — CID 112746640

IUPAC(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid
SMILESCN(C)C1CCN(C(=O)NC/C=C/C(=O)O)CC1
InChIInChI=1S/C12H21N3O3/c1-14(2)10-5-8-15(9-6-10)12(18)13-7-3-4-11(16)17/h3-4,10H,5-9H2,1-2H3,(H,13,18)(H,16,17)/b4-3+
InChIKeyMSLXUZVILLBQDJ-ONEGZZNKSA-N
MW255.32 g/mol
LogP0.36
Rot. Bonds4

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

(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid (PubChem CID 112746640) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid.

Molecular Properties

Compound Name(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid
PubChem CID112746640
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC Name(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid
SMILESCN(C)C1CCN(C(=O)NC/C=C/C(=O)O)CC1
InChIInChI=1S/C12H21N3O3/c1-14(2)10-5-8-15(9-6-10)12(18)13-7-3-4-11(16)17/h3-4,10H,5-9H2,1-2H3,(H,13,18)(H,16,17)/b4-3+
InChIKeyMSLXUZVILLBQDJ-ONEGZZNKSA-N
XLogP0.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.36
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

1-[[[4-(dimethylamino)piperidine-1-carbonyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 115451277
(2S)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-hydroxybutanoic acid
CID 107838542
(2S)-2-amino-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]butanoic acid
CID 67154382
N-cyclopropyl-4-(dimethylamino)piperidine-1-carboxamide
CID 115580147
2-[4-(dimethylamino)piperidin-1-yl]-2-oxoacetic acid
CID 43586380
(2S)-2-[[4-(dimethylamino)piperidine-1-carbonyl]amino]propanoic acid
CID 78967875
2-cyclopropyl-2-[[4-(dimethylamino)piperidine-1-carbonyl]amino]acetic acid
CID 55107629
1-[4-(dimethylamino)piperidin-1-yl]ethanone;propane
CID 143677842
cyclopropyl-[4-(dimethylamino)piperidin-1-yl]methanone
CID 60763903
2-[2-[[4-(dimethylamino)piperidine-1-carbonyl]amino]-2-oxoethoxy]acetic acid
CID 61329470
2-[[2-[[3-(dimethylamino)pyrrolidine-1-carbonyl]amino]acetyl]amino]acetic acid
CID 55220965
N-(3-anilino-3-oxopropyl)-3-(dimethylamino)pyrrolidine-1-carboxamide
CID 122565552

Frequently Asked Questions

What is the IUPAC name of (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid?
The IUPAC name of (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid (CID 112746640) is (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid.
What is the SMILES notation for (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid?
The canonical SMILES for (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid is CN(C)C1CCN(C(=O)NC/C=C/C(=O)O)CC1.
What is the InChIKey of (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid?
The InChIKey is MSLXUZVILLBQDJ-ONEGZZNKSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-14(2)10-5-8-15(9-6-10)12(18)13-7-3-4-11(16)17/h3-4,10H,5-9H2,1-2H3,(H,13,18)(H,16,17)/b4-3+.
What are the key properties of (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid?
(E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid has a molecular weight of 255.32 g/mol, XLogP of 0.36, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-[[4-(dimethylamino)piperidine-1-carbonyl]amino]but-2-enoic acid is sourced from PubChem (CID 112746640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).