tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate

C16H27NO4 — CID 155892024

IUPACtert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4/h10H,7-9,11H2,1-6H3
InChIKeyDLWDCBFXBAHIQN-UHFFFAOYSA-N
MW297.40 g/mol
LogP3.29
Rot. Bonds2

About tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate

tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate (PubChem CID 155892024) has the molecular formula C16H27NO4 and a molecular weight of 297.40 g/mol. Its IUPAC name is tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
PubChem CID155892024
Molecular FormulaC16H27NO4
Molecular Weight297.40 g/mol
Exact Mass297.19
IUPAC Nametert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate
SMILESCCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1
InChIInChI=1S/C16H27NO4/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4/h10H,7-9,11H2,1-6H3
InChIKeyDLWDCBFXBAHIQN-UHFFFAOYSA-N
XLogP3.29
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.40
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(7E)-7-(2-ethoxy-2-oxoethylidene)-4-azaspiro[2.5]octane-4-carboxylic acid
CID 174159887
CID 154671989
CID 154671989
ethyl (2Z)-2-(1-benzyl-2,2-dimethylpiperidin-4-ylidene)acetate
CID 154941304
tert-butyl (3Z)-2,2-dimethyl-3-propylidenepyrrolidine-1-carboxylate
CID 170117943
1-O-tert-butyl 2-O-ethyl (2R)-2-methyl-3-methylidenepyrrolidine-1,2-dicarboxylate
CID 169131306
tert-butyl (3E)-3-(2-ethoxy-2-oxoethylidene)-4-hydroxypiperidine-1-carboxylate
CID 169440077
ditert-butyl 2-(3-ethoxy-3-oxoprop-1-enyl)-2-methylpiperazine-1,4-dicarboxylate
CID 68769224
tert-butyl 4-butylidenepiperidine-1-carboxylate
CID 22970158
tert-butyl (1S,3Z)-3-(2-ethoxy-2-oxoethylidene)cyclopentane-1-carboxylate
CID 59547321
tert-butyl 2-(2-ethoxy-2-oxoethylidene)-5-methylpyrrolidine-1-carboxylate
CID 155892500
tert-butyl 4-(2-amino-2-oxoethylidene)piperidine-1-carboxylate
CID 144814934
ethyl 2-[(3S)-3,4-dimethylcyclopentylidene]acetate
CID 142907959

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate (CID 155892024) is tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate is CCOC(=O)C=C1CCN(C(=O)OC(C)(C)C)C(C)(C)C1.
What is the InChIKey of tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate?
The InChIKey is DLWDCBFXBAHIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO4/c1-7-20-13(18)10-12-8-9-17(16(5,6)11-12)14(19)21-15(2,3)4/h10H,7-9,11H2,1-6H3.
What are the key properties of tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate?
tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate has a molecular weight of 297.40 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(2-ethoxy-2-oxoethylidene)-2,2-dimethylpiperidine-1-carboxylate is sourced from PubChem (CID 155892024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).