(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid

C12H19NO4 — CID 68521398

IUPAC(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C1\CCN(C(=O)O)CC1(C)C
InChIInChI=1S/C12H19NO4/c1-4-17-10(14)7-9-5-6-13(11(15)16)8-12(9,2)3/h7H,4-6,8H2,1-3H3,(H,15,16)/b9-7+
InChIKeyYFIMWMSMMJGVKX-VQHVLOKHSA-N
MW241.29 g/mol
LogP1.89
Rot. Bonds2

About (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid

(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid (PubChem CID 68521398) has the molecular formula C12H19NO4 and a molecular weight of 241.29 g/mol. Its IUPAC name is (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid
PubChem CID68521398
Molecular FormulaC12H19NO4
Molecular Weight241.29 g/mol
Exact Mass241.13
IUPAC Name(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid
SMILESCCOC(=O)/C=C1\CCN(C(=O)O)CC1(C)C
InChIInChI=1S/C12H19NO4/c1-4-17-10(14)7-9-5-6-13(11(15)16)8-12(9,2)3/h7H,4-6,8H2,1-3H3,(H,15,16)/b9-7+
InChIKeyYFIMWMSMMJGVKX-VQHVLOKHSA-N
XLogP1.89
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 51.89
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 (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid?
The IUPAC name of (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid (CID 68521398) is (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid.
What is the SMILES notation for (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid?
The canonical SMILES for (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid is CCOC(=O)/C=C1\CCN(C(=O)O)CC1(C)C.
What is the InChIKey of (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid?
The InChIKey is YFIMWMSMMJGVKX-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H19NO4/c1-4-17-10(14)7-9-5-6-13(11(15)16)8-12(9,2)3/h7H,4-6,8H2,1-3H3,(H,15,16)/b9-7+.
What are the key properties of (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid?
(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid has a molecular weight of 241.29 g/mol, XLogP of 1.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid is sourced from PubChem (CID 68521398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).