N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide

C13H21NO3 — CID 130315374

IUPACN-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@@](C)(COC(=O)C1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-9(15)14-13-6-5-12(4,11(13,2)3)8-17-10(16)7-13/h5-8H2,1-4H3,(H,14,15)/t12-,13-/m0/s1
InChIKeyLXDXJSZMZSMJPE-STQMWFEESA-N
MW239.31 g/mol
LogP1.63
Rot. Bonds1

About N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide

N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide (PubChem CID 130315374) has the molecular formula C13H21NO3 and a molecular weight of 239.31 g/mol. Its IUPAC name is N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide.

Molecular Properties

Compound NameN-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide
PubChem CID130315374
Molecular FormulaC13H21NO3
Molecular Weight239.31 g/mol
Exact Mass239.15
IUPAC NameN-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide
SMILESCC(=O)N[C@@]12CC[C@@](C)(COC(=O)C1)C2(C)C
InChIInChI=1S/C13H21NO3/c1-9(15)14-13-6-5-12(4,11(13,2)3)8-17-10(16)7-13/h5-8H2,1-4H3,(H,14,15)/t12-,13-/m0/s1
InChIKeyLXDXJSZMZSMJPE-STQMWFEESA-N
XLogP1.63
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.31
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide?
The IUPAC name of N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide (CID 130315374) is N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide.
What is the SMILES notation for N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide?
The canonical SMILES for N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide is CC(=O)N[C@@]12CC[C@@](C)(COC(=O)C1)C2(C)C.
What is the InChIKey of N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide?
The InChIKey is LXDXJSZMZSMJPE-STQMWFEESA-N. The full InChI is InChI=1S/C13H21NO3/c1-9(15)14-13-6-5-12(4,11(13,2)3)8-17-10(16)7-13/h5-8H2,1-4H3,(H,14,15)/t12-,13-/m0/s1.
What are the key properties of N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide?
N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide has a molecular weight of 239.31 g/mol, XLogP of 1.63, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R,6S)-1,9,9-trimethyl-4-oxo-3-oxabicyclo[4.2.1]nonan-6-yl]acetamide is sourced from PubChem (CID 130315374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).