(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one

C13H21NO2 — CID 145196519

IUPAC(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one
SMILESCN[C@]1(C)C2=CCCC1CC[C@H](C)OC2=O
InChIInChI=1S/C13H21NO2/c1-9-7-8-10-5-4-6-11(12(15)16-9)13(10,2)14-3/h6,9-10,14H,4-5,7-8H2,1-3H3/t9-,10?,13-/m0/s1
InChIKeyCLCIAJPYBLRUTP-DZGIZQBRSA-N
MW223.32 g/mol
LogP2.03
Rot. Bonds1

About (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one

(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one (PubChem CID 145196519) has the molecular formula C13H21NO2 and a molecular weight of 223.32 g/mol. Its IUPAC name is (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one.

Molecular Properties

Compound Name(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one
PubChem CID145196519
Molecular FormulaC13H21NO2
Molecular Weight223.32 g/mol
Exact Mass223.16
IUPAC Name(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one
SMILESCN[C@]1(C)C2=CCCC1CC[C@H](C)OC2=O
InChIInChI=1S/C13H21NO2/c1-9-7-8-10-5-4-6-11(12(15)16-9)13(10,2)14-3/h6,9-10,14H,4-5,7-8H2,1-3H3/t9-,10?,13-/m0/s1
InChIKeyCLCIAJPYBLRUTP-DZGIZQBRSA-N
XLogP2.03
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.32
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one?
The IUPAC name of (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one (CID 145196519) is (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one.
What is the SMILES notation for (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one?
The canonical SMILES for (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one is CN[C@]1(C)C2=CCCC1CC[C@H](C)OC2=O.
What is the InChIKey of (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one?
The InChIKey is CLCIAJPYBLRUTP-DZGIZQBRSA-N. The full InChI is InChI=1S/C13H21NO2/c1-9-7-8-10-5-4-6-11(12(15)16-9)13(10,2)14-3/h6,9-10,14H,4-5,7-8H2,1-3H3/t9-,10?,13-/m0/s1.
What are the key properties of (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one?
(4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one has a molecular weight of 223.32 g/mol, XLogP of 2.03, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,11S)-4,11-dimethyl-11-(methylamino)-3-oxabicyclo[5.3.1]undec-1(10)-en-2-one is sourced from PubChem (CID 145196519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).