(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

C9H13NO2 — CID 57100392

IUPAC(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESC[C@H]1C[C@H]2C[C@@H]3C(=O)NC[C@]31O2
InChIInChI=1S/C9H13NO2/c1-5-2-6-3-7-8(11)10-4-9(5,7)12-6/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6-,7+,9+/m0/s1
InChIKeyXCHCPYVSISJHAC-XZMZPDFPSA-N
MW167.21 g/mol
LogP0.30
Rot. Bonds

About (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one

(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (PubChem CID 57100392) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.

Molecular Properties

Compound Name(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
PubChem CID57100392
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one
SMILESC[C@H]1C[C@H]2C[C@@H]3C(=O)NC[C@]31O2
InChIInChI=1S/C9H13NO2/c1-5-2-6-3-7-8(11)10-4-9(5,7)12-6/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6-,7+,9+/m0/s1
InChIKeyXCHCPYVSISJHAC-XZMZPDFPSA-N
XLogP0.30
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The IUPAC name of (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one (CID 57100392) is (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one.
What is the SMILES notation for (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The canonical SMILES for (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is C[C@H]1C[C@H]2C[C@@H]3C(=O)NC[C@]31O2.
What is the InChIKey of (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
The InChIKey is XCHCPYVSISJHAC-XZMZPDFPSA-N. The full InChI is InChI=1S/C9H13NO2/c1-5-2-6-3-7-8(11)10-4-9(5,7)12-6/h5-7H,2-4H2,1H3,(H,10,11)/t5-,6-,7+,9+/m0/s1.
What are the key properties of (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one?
(1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one has a molecular weight of 167.21 g/mol, XLogP of 0.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,5S,7S,9S)-9-methyl-10-oxa-3-azatricyclo[5.2.1.01,5]decan-4-one is sourced from PubChem (CID 57100392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).