(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one

C10H15NO — CID 130254509

IUPAC(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C10H15NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h5-9H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8+,9-/m0/s1
InChIKeyPLQMSXZHTJIBEX-IVORRVBJSA-N
MW165.24 g/mol
LogP1.17
Rot. Bonds

About (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one

(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one (PubChem CID 130254509) has the molecular formula C10H15NO and a molecular weight of 165.24 g/mol. Its IUPAC name is (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one.

Molecular Properties

Compound Name(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
PubChem CID130254509
Molecular FormulaC10H15NO
Molecular Weight165.24 g/mol
Exact Mass165.12
IUPAC Name(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one
SMILESCC1NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C10H15NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h5-9H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8+,9-/m0/s1
InChIKeyPLQMSXZHTJIBEX-IVORRVBJSA-N
XLogP1.17
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500165.24
LogP ≤ 51.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The IUPAC name of (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one (CID 130254509) is (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one.
What is the SMILES notation for (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The canonical SMILES for (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one is CC1NC(=O)[C@H]2[C@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
The InChIKey is PLQMSXZHTJIBEX-IVORRVBJSA-N. The full InChI is InChI=1S/C10H15NO/c1-5-8-6-2-3-7(4-6)9(8)10(12)11-5/h5-9H,2-4H2,1H3,(H,11,12)/t5?,6-,7-,8+,9-/m0/s1.
What are the key properties of (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one?
(1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one has a molecular weight of 165.24 g/mol, XLogP of 1.17, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R,7S)-5-methyl-4-azatricyclo[5.2.1.02,6]decan-3-one is sourced from PubChem (CID 130254509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).