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

C17H27NO4 — CID 23852728

IUPAC(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCN1CCCC(COC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C17H27NO4/c1-15(2)16(3)7-8-17(15,22-13(16)19)14(20)21-11-12-6-5-9-18(4)10-12/h12H,5-11H2,1-4H3
InChIKeyUYXFYKLXNMAXMW-UHFFFAOYSA-N
MW309.41 g/mol
LogP1.99
Rot. Bonds3

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

(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (PubChem CID 23852728) has the molecular formula C17H27NO4 and a molecular weight of 309.41 g/mol. Its IUPAC name is (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.

Molecular Properties

Compound Name(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
PubChem CID23852728
Molecular FormulaC17H27NO4
Molecular Weight309.41 g/mol
Exact Mass309.19
IUPAC Name(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate
SMILESCN1CCCC(COC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C17H27NO4/c1-15(2)16(3)7-8-17(15,22-13(16)19)14(20)21-11-12-6-5-9-18(4)10-12/h12H,5-11H2,1-4H3
InChIKeyUYXFYKLXNMAXMW-UHFFFAOYSA-N
XLogP1.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The IUPAC name of (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate (CID 23852728) is (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate.
What is the SMILES notation for (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The canonical SMILES for (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is CN1CCCC(COC(=O)C23CCC(C)(C(=O)O2)C3(C)C)C1.
What is the InChIKey of (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
The InChIKey is UYXFYKLXNMAXMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H27NO4/c1-15(2)16(3)7-8-17(15,22-13(16)19)14(20)21-11-12-6-5-9-18(4)10-12/h12H,5-11H2,1-4H3.
What are the key properties of (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate?
(1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate has a molecular weight of 309.41 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1-methylpiperidin-3-yl)methyl 4,7,7-trimethyl-3-oxo-2-oxabicyclo[2.2.1]heptane-1-carboxylate is sourced from PubChem (CID 23852728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).