methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate

C17H25NO5 — CID 2978233

IUPACmethyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C17H25NO5/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)18-9-5-11(6-10-18)12(19)22-4/h11H,5-10H2,1-4H3
InChIKeyHHZUSMYIDIAMKH-UHFFFAOYSA-N
MW323.39 g/mol
LogP1.52
Rot. Bonds2

About methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate

methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate (PubChem CID 2978233) has the molecular formula C17H25NO5 and a molecular weight of 323.39 g/mol. Its IUPAC name is methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate
PubChem CID2978233
Molecular FormulaC17H25NO5
Molecular Weight323.39 g/mol
Exact Mass323.17
IUPAC Namemethyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate
SMILESCOC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1
InChIInChI=1S/C17H25NO5/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)18-9-5-11(6-10-18)12(19)22-4/h11H,5-10H2,1-4H3
InChIKeyHHZUSMYIDIAMKH-UHFFFAOYSA-N
XLogP1.52
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.39
LogP ≤ 51.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate?
The IUPAC name of methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate (CID 2978233) is methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate is COC(=O)C1CCN(C(=O)C23CCC(C)(C(=O)O2)C3(C)C)CC1.
What is the InChIKey of methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate?
The InChIKey is HHZUSMYIDIAMKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25NO5/c1-15(2)16(3)7-8-17(15,23-14(16)21)13(20)18-9-5-11(6-10-18)12(19)22-4/h11H,5-10H2,1-4H3.
What are the key properties of methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate?
methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate has a molecular weight of 323.39 g/mol, XLogP of 1.52, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 2978233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).