tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

C23H32N2O6 — CID 122489316

IUPACtert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H32N2O6/c1-6-30-21(28)18(19(26)16-11-9-15(2)10-12-16)24-20(27)17-8-7-13-25(14-17)22(29)31-23(3,4)5/h9-12,17-18H,6-8,13-14H2,1-5H3,(H,24,27)
InChIKeyUOYTWBZQFGXXKR-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.87
Rot. Bonds6

About tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate

tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (PubChem CID 122489316) has the molecular formula C23H32N2O6 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
PubChem CID122489316
Molecular FormulaC23H32N2O6
Molecular Weight432.52 g/mol
Exact Mass432.23
IUPAC Nametert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate
SMILESCCOC(=O)C(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc(C)cc1
InChIInChI=1S/C23H32N2O6/c1-6-30-21(28)18(19(26)16-11-9-15(2)10-12-16)24-20(27)17-8-7-13-25(14-17)22(29)31-23(3,4)5/h9-12,17-18H,6-8,13-14H2,1-5H3,(H,24,27)
InChIKeyUOYTWBZQFGXXKR-UHFFFAOYSA-N
XLogP2.87
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]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 3-(4-methylbenzoyl)piperidine-1-carboxylate
CID 122200685
ethyl 2-(cyclopropanecarbonylamino)-3-oxo-3-phenylpropanoate
CID 134397176
tert-butyl 6-[(3R)-3-[[(2S)-2-ethoxycarbonylbut-3-ynyl]carbamoyl]piperidine-1-carbonyl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18738161
tert-butyl 3-[(2-hydroxy-5-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84555372
tert-butyl 3-[1-(4-bromophenyl)ethylcarbamoyl]piperidine-1-carboxylate
CID 24515347
tert-butyl 3-(1-methylsulfanylpropan-2-ylcarbamoyl)piperidine-1-carboxylate
CID 115636066
tert-butyl 3-[(2-bromo-4-methylphenyl)carbamoyl]piperidine-1-carboxylate
CID 84554272
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]piperidine-1-carboxylate
CID 42053071
tert-butyl 4-[3-[(3R)-3-[[(2S)-1-ethoxy-1-oxo-5-phenylpentan-2-yl]carbamoyl]piperidin-1-yl]-3-oxopropyl]piperidine-1-carboxylate
CID 70112503
tert-butyl 3-[(3-ethoxycarbonyl-5-ethylthiophen-2-yl)carbamoyl]piperidine-1-carboxylate
CID 84560312
tert-butyl 4-[3-[3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094699
tert-butyl 4-[(E)-3-[(3R)-3-[(4-ethoxycarbonylphenyl)carbamoyl]piperidin-1-yl]-3-oxoprop-1-enyl]piperidine-1-carboxylate
CID 70094693

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate (CID 122489316) is tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is CCOC(=O)C(NC(=O)C1CCCN(C(=O)OC(C)(C)C)C1)C(=O)c1ccc(C)cc1.
What is the InChIKey of tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
The InChIKey is UOYTWBZQFGXXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H32N2O6/c1-6-30-21(28)18(19(26)16-11-9-15(2)10-12-16)24-20(27)17-8-7-13-25(14-17)22(29)31-23(3,4)5/h9-12,17-18H,6-8,13-14H2,1-5H3,(H,24,27).
What are the key properties of tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate?
tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate has a molecular weight of 432.52 g/mol, XLogP of 2.87, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-ethoxy-3-(4-methylphenyl)-1,3-dioxopropan-2-yl]carbamoyl]piperidine-1-carboxylate is sourced from PubChem (CID 122489316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).