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

C16H25NO3 — CID 50898108

IUPAC(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1CCCN(C(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C16H25NO3/c1-11-6-5-9-17(10-11)12(18)16-8-7-15(4,13(19)20-16)14(16,2)3/h11H,5-10H2,1-4H3/t11-,15-,16-/m0/s1
InChIKeyYPNXGKBLCJWJGI-UVBJJODRSA-N
MW279.38 g/mol
LogP2.37
Rot. Bonds1

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

(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (PubChem CID 50898108) has the molecular formula C16H25NO3 and a molecular weight of 279.38 g/mol. Its IUPAC name is (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.

Molecular Properties

Compound Name(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
PubChem CID50898108
Molecular FormulaC16H25NO3
Molecular Weight279.38 g/mol
Exact Mass279.18
IUPAC Name(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one
SMILESC[C@H]1CCCN(C(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1
InChIInChI=1S/C16H25NO3/c1-11-6-5-9-17(10-11)12(18)16-8-7-15(4,13(19)20-16)14(16,2)3/h11H,5-10H2,1-4H3/t11-,15-,16-/m0/s1
InChIKeyYPNXGKBLCJWJGI-UVBJJODRSA-N
XLogP2.37
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.38
LogP ≤ 52.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The IUPAC name of (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one (CID 50898108) is (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one.
What is the SMILES notation for (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The canonical SMILES for (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is C[C@H]1CCCN(C(=O)[C@]23CC[C@@](C)(C(=O)O2)C3(C)C)C1.
What is the InChIKey of (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
The InChIKey is YPNXGKBLCJWJGI-UVBJJODRSA-N. The full InChI is InChI=1S/C16H25NO3/c1-11-6-5-9-17(10-11)12(18)16-8-7-15(4,13(19)20-16)14(16,2)3/h11H,5-10H2,1-4H3/t11-,15-,16-/m0/s1.
What are the key properties of (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one?
(1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one has a molecular weight of 279.38 g/mol, XLogP of 2.37, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R)-4,7,7-trimethyl-1-[(3S)-3-methylpiperidine-1-carbonyl]-2-oxabicyclo[2.2.1]heptan-3-one is sourced from PubChem (CID 50898108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).