(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one

C9H13NO2 — CID 131858810

IUPAC(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@@H]2CCCN3CC[C@H]1[C@H]23
InChIInChI=1S/C9H13NO2/c11-9-6-3-5-10-4-1-2-7(12-9)8(6)10/h6-8H,1-5H2/t6-,7+,8+/m0/s1
InChIKeyLDWCRSPNTILYOB-XLPZGREQSA-N
MW167.21 g/mol
LogP0.40
Rot. Bonds

About (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one

(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one (PubChem CID 131858810) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one.

Molecular Properties

Compound Name(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
PubChem CID131858810
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@@H]2CCCN3CC[C@H]1[C@H]23
InChIInChI=1S/C9H13NO2/c11-9-6-3-5-10-4-1-2-7(12-9)8(6)10/h6-8H,1-5H2/t6-,7+,8+/m0/s1
InChIKeyLDWCRSPNTILYOB-XLPZGREQSA-N
XLogP0.40
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 50.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The IUPAC name of (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one (CID 131858810) is (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one.
What is the SMILES notation for (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The canonical SMILES for (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one is O=C1O[C@@H]2CCCN3CC[C@H]1[C@H]23.
What is the InChIKey of (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The InChIKey is LDWCRSPNTILYOB-XLPZGREQSA-N. The full InChI is InChI=1S/C9H13NO2/c11-9-6-3-5-10-4-1-2-7(12-9)8(6)10/h6-8H,1-5H2/t6-,7+,8+/m0/s1.
What are the key properties of (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
(4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one has a molecular weight of 167.21 g/mol, XLogP of 0.40, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,7R,11R)-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one is sourced from PubChem (CID 131858810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).