(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid

C12H20N2O3 — CID 138491068

IUPAC(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)/b6-4+/t10-/m1/s1
InChIKeyFGCYGGYSTPHZJR-DFVUYQKZSA-N
MW240.30 g/mol
LogP0.43
Rot. Bonds4

About (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid

(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid (PubChem CID 138491068) has the molecular formula C12H20N2O3 and a molecular weight of 240.30 g/mol. Its IUPAC name is (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
PubChem CID138491068
Molecular FormulaC12H20N2O3
Molecular Weight240.30 g/mol
Exact Mass240.15
IUPAC Name(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid
SMILESCN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1
InChIInChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)/b6-4+/t10-/m1/s1
InChIKeyFGCYGGYSTPHZJR-DFVUYQKZSA-N
XLogP0.43
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.30
LogP ≤ 50.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The IUPAC name of (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid (CID 138491068) is (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The canonical SMILES for (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid is CN(C)C/C=C/C(=O)N1CCC[C@@H](C(=O)O)C1.
What is the InChIKey of (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
The InChIKey is FGCYGGYSTPHZJR-DFVUYQKZSA-N. The full InChI is InChI=1S/C12H20N2O3/c1-13(2)7-4-6-11(15)14-8-3-5-10(9-14)12(16)17/h4,6,10H,3,5,7-9H2,1-2H3,(H,16,17)/b6-4+/t10-/m1/s1.
What are the key properties of (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid?
(3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid has a molecular weight of 240.30 g/mol, XLogP of 0.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-1-[(E)-4-(dimethylamino)but-2-enoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 138491068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).