(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

C13H21NO4 — CID 69088682

IUPAC(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17)/b9-8-
InChIKeyMGZPMVYIYABEQM-HJWRWDBZSA-N
MW255.31 g/mol
LogP2.27
Rot. Bonds1

About (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid

(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (PubChem CID 69088682) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.

Molecular Properties

Compound Name(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
PubChem CID69088682
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Name(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid
SMILESCOC(=O)/C=C1/CCN(C(=O)O)C(C(C)(C)C)C1
InChIInChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17)/b9-8-
InChIKeyMGZPMVYIYABEQM-HJWRWDBZSA-N
XLogP2.27
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.27
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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Related Compounds

Tert-butyl 2-(2-ethoxy-2-oxoethylidene)-6-methyl-7-azaspiro[3.5]nonane-7-carboxylate
CID 23565393
11-(2-Ethoxy-2-oxoethylidene)-3-azaspiro[5.5]undec-7-ene-3-carboxylic acid
CID 57013821
(2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
CID 57475611
tert-butyl (4Z)-4-(2-methoxy-2-oxoethylidene)-2-propan-2-ylpiperidine-1-carboxylate
CID 57850319
2-tert-butyl-4-[(E)-3-methoxy-3-oxoprop-1-enyl]piperidine-1-carboxylic acid
CID 66935479
2-Tert-butyl-4-(3-methoxy-3-oxoprop-1-enyl)piperidine-1-carboxylic acid
CID 66935481
(3Z)-2-tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid
CID 67206819
2-Tert-butyl-3-(2-ethoxy-2-oxoethylidene)pyrrolidine-1-carboxylic acid
CID 67206821
tert-butyl (2S,4Z)-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylate
CID 67460875
(2S)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)-2-methylpiperidine-1-carboxylic acid
CID 67460877
4-(2-Ethoxy-2-oxoethylidene)-2,3-dimethylpiperidine-1-carboxylic acid
CID 67938518
(4E)-4-(2-ethoxy-2-oxoethylidene)-3,3-dimethylpiperidine-1-carboxylic acid
CID 68521398

Frequently Asked Questions

What is the IUPAC name of (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The IUPAC name of (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid (CID 69088682) is (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid.
What is the SMILES notation for (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The canonical SMILES for (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is COC(=O)/C=C1/CCN(C(=O)O)C(C(C)(C)C)C1.
What is the InChIKey of (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
The InChIKey is MGZPMVYIYABEQM-HJWRWDBZSA-N. The full InChI is InChI=1S/C13H21NO4/c1-13(2,3)10-7-9(8-11(15)18-4)5-6-14(10)12(16)17/h8,10H,5-7H2,1-4H3,(H,16,17)/b9-8-.
What are the key properties of (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid?
(4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid has a molecular weight of 255.31 g/mol, XLogP of 2.27, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-2-tert-butyl-4-(2-methoxy-2-oxoethylidene)piperidine-1-carboxylic acid is sourced from PubChem (CID 69088682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).