tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate

C16H27NO5 — CID 90997364

IUPACtert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)N(C)C1
InChIInChI=1S/C16H27NO5/c1-6-21-14(19)9-13(18)11-7-8-12(17(5)10-11)15(20)22-16(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyLTIJPVHDRNGMOS-UHFFFAOYSA-N
MW313.39 g/mol
LogP1.56
Rot. Bonds5

About tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate

tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate (PubChem CID 90997364) has the molecular formula C16H27NO5 and a molecular weight of 313.39 g/mol. Its IUPAC name is tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate
PubChem CID90997364
Molecular FormulaC16H27NO5
Molecular Weight313.39 g/mol
Exact Mass313.19
IUPAC Nametert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate
SMILESCCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)N(C)C1
InChIInChI=1S/C16H27NO5/c1-6-21-14(19)9-13(18)11-7-8-12(17(5)10-11)15(20)22-16(2,3)4/h11-12H,6-10H2,1-5H3
InChIKeyLTIJPVHDRNGMOS-UHFFFAOYSA-N
XLogP1.56
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.39
LogP ≤ 51.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate?
The IUPAC name of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate (CID 90997364) is tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate.
What is the SMILES notation for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate?
The canonical SMILES for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate is CCOC(=O)CC(=O)C1CCC(C(=O)OC(C)(C)C)N(C)C1.
What is the InChIKey of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate?
The InChIKey is LTIJPVHDRNGMOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27NO5/c1-6-21-14(19)9-13(18)11-7-8-12(17(5)10-11)15(20)22-16(2,3)4/h11-12H,6-10H2,1-5H3.
What are the key properties of tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate?
tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate has a molecular weight of 313.39 g/mol, XLogP of 1.56, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 5-(3-ethoxy-3-oxopropanoyl)-1-methylpiperidine-2-carboxylate is sourced from PubChem (CID 90997364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).