(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

C17H27NO3 — CID 27161117

IUPAC(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C17H27NO3/c1-11-8-12(2)10-18(9-11)13(19)17-7-6-16(5,14(20)21-17)15(17,3)4/h11-12H,6-10H2,1-5H3/t11-,12-,16+,17-/m1/s1
InChIKeyZUFUTARQUUMMLA-YQPCPPDFSA-N
MW293.41 g/mol
LogP2.61
Rot. Bonds1

About (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one

(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 27161117) has the molecular formula C17H27NO3 and a molecular weight of 293.41 g/mol. Its IUPAC name is (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID27161117
Molecular FormulaC17H27NO3
Molecular Weight293.41 g/mol
Exact Mass293.20
IUPAC Name(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@@H]1C[C@@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C17H27NO3/c1-11-8-12(2)10-18(9-11)13(19)17-7-6-16(5,14(20)21-17)15(17,3)4/h11-12H,6-10H2,1-5H3/t11-,12-,16+,17-/m1/s1
InChIKeyZUFUTARQUUMMLA-YQPCPPDFSA-N
XLogP2.61
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.41
LogP ≤ 52.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one (CID 27161117) is (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is C[C@@H]1C[C@@H](C)CN(C(=O)[C@@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1.
What is the InChIKey of (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is ZUFUTARQUUMMLA-YQPCPPDFSA-N. The full InChI is InChI=1S/C17H27NO3/c1-11-8-12(2)10-18(9-11)13(19)17-7-6-16(5,14(20)21-17)15(17,3)4/h11-12H,6-10H2,1-5H3/t11-,12-,16+,17-/m1/s1.
What are the key properties of (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one?
(1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 293.41 g/mol, XLogP of 2.61, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-1-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-4,7,7-trimethyl-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 27161117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).