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

C9H12ClNO2 — CID 11075480

IUPAC(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1O[C@@H]2CCN3CCC[C@@]1(Cl)[C@H]23
InChIInChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12/h6-7H,1-5H2/t6-,7+,9-/m1/s1
InChIKeyJZSRBUZNYPIRCT-BKPPORCPSA-N
MW201.65 g/mol
LogP0.76
Rot. Bonds

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

(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one (PubChem CID 11075480) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one.

Molecular Properties

Compound Name(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
PubChem CID11075480
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
SMILESO=C1O[C@@H]2CCN3CCC[C@@]1(Cl)[C@H]23
InChIInChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12/h6-7H,1-5H2/t6-,7+,9-/m1/s1
InChIKeyJZSRBUZNYPIRCT-BKPPORCPSA-N
XLogP0.76
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.65
LogP ≤ 50.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

(4R,7S,11R)-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one
CID 10975859
(4R,7R,11S)-7-chloro-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
CID 11075479
(4R,7S,11R)-5-oxa-1-azoniatricyclo[5.3.1.04,11]undecan-6-one chloride
CID 11790305
(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
CID 11831464

Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The IUPAC name of (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one (CID 11075480) is (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one.
What is the SMILES notation for (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The canonical SMILES for (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one is O=C1O[C@@H]2CCN3CCC[C@@]1(Cl)[C@H]23.
What is the InChIKey of (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
The InChIKey is JZSRBUZNYPIRCT-BKPPORCPSA-N. The full InChI is InChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)13-8(9)12/h6-7H,1-5H2/t6-,7+,9-/m1/s1.
What are the key properties of (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one?
(4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one has a molecular weight of 201.65 g/mol, XLogP of 0.76, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,7R,11S)-7-chloro-5-oxa-1-azatricyclo[5.3.1.04,11]undecan-6-one is sourced from PubChem (CID 11075480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).