(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

C8H11NO3 — CID 101394099

IUPAC(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@@H]2ON3CCC[C@H]3[C@H]12
InChIInChI=1S/C8H11NO3/c10-8-7-5-2-1-3-9(5)12-6(7)4-11-8/h5-7H,1-4H2/t5-,6-,7-/m0/s1
InChIKeyPBYRZVIQTPNXNB-ACZMJKKPSA-N
MW169.18 g/mol
LogP-0.06
Rot. Bonds

About (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one

(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (PubChem CID 101394099) has the molecular formula C8H11NO3 and a molecular weight of 169.18 g/mol. Its IUPAC name is (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.

Molecular Properties

Compound Name(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
PubChem CID101394099
Molecular FormulaC8H11NO3
Molecular Weight169.18 g/mol
Exact Mass169.07
IUPAC Name(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one
SMILESO=C1OC[C@@H]2ON3CCC[C@H]3[C@H]12
InChIInChI=1S/C8H11NO3/c10-8-7-5-2-1-3-9(5)12-6(7)4-11-8/h5-7H,1-4H2/t5-,6-,7-/m0/s1
InChIKeyPBYRZVIQTPNXNB-ACZMJKKPSA-N
XLogP-0.06
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The IUPAC name of (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one (CID 101394099) is (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one.
What is the SMILES notation for (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The canonical SMILES for (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is O=C1OC[C@@H]2ON3CCC[C@H]3[C@H]12.
What is the InChIKey of (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
The InChIKey is PBYRZVIQTPNXNB-ACZMJKKPSA-N. The full InChI is InChI=1S/C8H11NO3/c10-8-7-5-2-1-3-9(5)12-6(7)4-11-8/h5-7H,1-4H2/t5-,6-,7-/m0/s1.
What are the key properties of (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one?
(1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one has a molecular weight of 169.18 g/mol, XLogP of -0.06, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,6R)-4,7-dioxa-8-azatricyclo[6.3.0.02,6]undecan-3-one is sourced from PubChem (CID 101394099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).