tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate

C21H29NO5 — CID 163370856

IUPACtert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1CC(c2ccc(C=O)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29NO5/c1-5-26-19(24)11-16-10-18(17-8-6-15(14-23)7-9-17)13-22(12-16)20(25)27-21(2,3)4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyWTFUOIJVZUTHQJ-UHFFFAOYSA-N
MW375.47 g/mol
LogP3.79
Rot. Bonds5

About tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate

tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate (PubChem CID 163370856) has the molecular formula C21H29NO5 and a molecular weight of 375.47 g/mol. Its IUPAC name is tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate
PubChem CID163370856
Molecular FormulaC21H29NO5
Molecular Weight375.47 g/mol
Exact Mass375.20
IUPAC Nametert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate
SMILESCCOC(=O)CC1CC(c2ccc(C=O)cc2)CN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C21H29NO5/c1-5-26-19(24)11-16-10-18(17-8-6-15(14-23)7-9-17)13-22(12-16)20(25)27-21(2,3)4/h6-9,14,16,18H,5,10-13H2,1-4H3
InChIKeyWTFUOIJVZUTHQJ-UHFFFAOYSA-N
XLogP3.79
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.47
LogP ≤ 53.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (1S,5R)-6-(2-ethoxy-2-oxoethyl)-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 175863008
(2S,4S)-4-(2-ethoxy-2-oxoethyl)-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidine-2-carboxylic acid
CID 142268518
tert-butyl 8-(4-formylphenyl)-3,8-diazabicyclo[3.2.1]octane-3-carboxylate
CID 177309388
tert-butyl 3-(4-nitrosophenyl)azetidine-1-carboxylate
CID 177364546
tert-butyl 4-(2-ethoxy-2-oxoethyl)-3-hydroxypiperidine-1-carboxylate
CID 156745703
tert-butyl 3-[(benzylamino)methyl]azetidine-1-carboxylate
CID 53415255
tert-butyl 3-[(4-ethoxycarbonylphenyl)methyl]azetidine-1-carboxylate
CID 90376661
tert-butyl 3-(4-methoxycarbonylphenyl)azetidine-1-carboxylate
CID 59452083
tert-butyl (3S,5S)-3-hydroxy-5-(2-methoxy-2-oxoethyl)piperidine-1-carboxylate
CID 177330273
tert-butyl 3-(4-ethoxy-2,4-dioxobutyl)piperidine-1-carboxylate
CID 24730344
tert-butyl 3-[1-(2-ethoxy-2-oxoethyl)-5-methylindazol-3-yl]azetidine-1-carboxylate
CID 171636741
tert-butyl 3-[4-(1-methoxy-1-oxopropan-2-yl)phenyl]azetidine-1-carboxylate
CID 162625061

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate (CID 163370856) is tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate is CCOC(=O)CC1CC(c2ccc(C=O)cc2)CN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate?
The InChIKey is WTFUOIJVZUTHQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO5/c1-5-26-19(24)11-16-10-18(17-8-6-15(14-23)7-9-17)13-22(12-16)20(25)27-21(2,3)4/h6-9,14,16,18H,5,10-13H2,1-4H3.
What are the key properties of tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate?
tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate has a molecular weight of 375.47 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(2-ethoxy-2-oxoethyl)-5-(4-formylphenyl)piperidine-1-carboxylate is sourced from PubChem (CID 163370856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).