(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one

C12H19NO — CID 20786849

IUPAC(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one
SMILESC[C@]12C[C@H]3CC[C@H]1CCC[C@H]2NC3=O
InChIInChI=1S/C12H19NO/c1-12-7-8-5-6-9(12)3-2-4-10(12)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9-,10-,12+/m1/s1
InChIKeyDNCSKEBSCIXBNI-BFLSOPEQSA-N
MW193.29 g/mol
LogP2.09
Rot. Bonds

About (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one

(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one (PubChem CID 20786849) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one.

Molecular Properties

Compound Name(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one
PubChem CID20786849
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one
SMILESC[C@]12C[C@H]3CC[C@H]1CCC[C@H]2NC3=O
InChIInChI=1S/C12H19NO/c1-12-7-8-5-6-9(12)3-2-4-10(12)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9-,10-,12+/m1/s1
InChIKeyDNCSKEBSCIXBNI-BFLSOPEQSA-N
XLogP2.09
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one?
The IUPAC name of (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one (CID 20786849) is (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one.
What is the SMILES notation for (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one?
The canonical SMILES for (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one is C[C@]12C[C@H]3CC[C@H]1CCC[C@H]2NC3=O.
What is the InChIKey of (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one?
The InChIKey is DNCSKEBSCIXBNI-BFLSOPEQSA-N. The full InChI is InChI=1S/C12H19NO/c1-12-7-8-5-6-9(12)3-2-4-10(12)13-11(8)14/h8-10H,2-7H2,1H3,(H,13,14)/t8-,9-,10-,12+/m1/s1.
What are the key properties of (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one?
(1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.09, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,4R,8R,9S)-9-methyl-3-azatricyclo[6.2.2.04,9]dodecan-2-one is sourced from PubChem (CID 20786849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).