tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate

C16H27NO5 — CID 104921875

IUPACtert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)C(CC(=O)C(=O)OC)C1
InChIInChI=1S/C16H27NO5/c1-6-11-7-8-17(15(20)22-16(2,3)4)12(9-11)10-13(18)14(19)21-5/h11-12H,6-10H2,1-5H3
InChIKeyVMQPLMMGDXSWJU-UHFFFAOYSA-N
MW313.39 g/mol
LogP2.54
Rot. Bonds4

About tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate

tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate (PubChem CID 104921875) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate
PubChem CID104921875
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate
SMILESCCC1CCN(C(=O)OC(C)(C)C)C(CC(=O)C(=O)OC)C1
InChIInChI=1S/C16H27NO5/c1-6-11-7-8-17(15(20)22-16(2,3)4)12(9-11)10-13(18)14(19)21-5/h11-12H,6-10H2,1-5H3
InChIKeyVMQPLMMGDXSWJU-UHFFFAOYSA-N
XLogP2.54
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(2-aminoethyl)-2-ethylpiperidine-1-carboxylate
CID 84805351
tert-butyl 4-(hydroxymethyl)-2-(methoxymethyl)piperidine-1-carboxylate
CID 172691809
tert-butyl 2-(2-methoxy-2-oxoethyl)azetidine-1-carboxylate
CID 77421281
tert-butyl 4-ethyl-2-(2-hydroxy-5-methylcyclohexyl)piperidine-1-carboxylate
CID 104921887
tert-butyl 4-amino-2-butylpiperidine-1-carboxylate
CID 175292956
1-O-tert-butyl 4-O-methyl 2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 53404805
1-O-tert-butyl 4-O-methyl (2R,4R)-2-(piperidin-4-ylmethyl)piperidine-1,4-dicarboxylate
CID 124634113
tert-butyl (2R)-2-(hydroxymethyl)azetidine-1-carboxylate
CID 11074142
tert-butyl (2R)-2-ethylpiperidine-1-carboxylate
CID 45095102
tert-butyl 4-(2-aminoethyl)-2-(2-methylpropyl)piperidine-1-carboxylate
CID 84813183
tert-butyl 2-(diethylaminomethyl)azetidine-1-carboxylate
CID 67107599
1-O-tert-butyl 2-O-methyl 4-ethylpyrrolidine-1,2-dicarboxylate
CID 85446642

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate?
The IUPAC name of tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate (CID 104921875) is tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate?
The canonical SMILES for tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate is CCC1CCN(C(=O)OC(C)(C)C)C(CC(=O)C(=O)OC)C1.
What is the InChIKey of tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate?
The InChIKey is VMQPLMMGDXSWJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-6-11-7-8-17(15(20)22-16(2,3)4)12(9-11)10-13(18)14(19)21-5/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate?
tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-ethyl-2-(3-methoxy-2,3-dioxopropyl)piperidine-1-carboxylate is sourced from PubChem (CID 104921875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).