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

C9H12ClNO2 — CID 11831464

IUPAC(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@@]2(Cl)CCCN3CC[C@@H]1[C@H]32
InChIInChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)8(12)13-9/h6-7H,1-5H2/t6-,7+,9+/m1/s1
InChIKeyRYDWHHXXRBYPLO-FJXKBIBVSA-N
MW201.65 g/mol
LogP0.96
Rot. Bonds

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

(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one (PubChem CID 11831464) has the molecular formula C9H12ClNO2 and a molecular weight of 201.65 g/mol. Its IUPAC name is (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one.

Molecular Properties

Compound Name(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
PubChem CID11831464
Molecular FormulaC9H12ClNO2
Molecular Weight201.65 g/mol
Exact Mass201.06
IUPAC Name(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one
SMILESO=C1O[C@@]2(Cl)CCCN3CC[C@@H]1[C@H]32
InChIInChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)8(12)13-9/h6-7H,1-5H2/t6-,7+,9+/m1/s1
InChIKeyRYDWHHXXRBYPLO-FJXKBIBVSA-N
XLogP0.96
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 ≤ 50.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The IUPAC name of (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one (CID 11831464) is (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one.
What is the SMILES notation for (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The canonical SMILES for (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one is O=C1O[C@@]2(Cl)CCCN3CC[C@@H]1[C@H]32.
What is the InChIKey of (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
The InChIKey is RYDWHHXXRBYPLO-FJXKBIBVSA-N. The full InChI is InChI=1S/C9H12ClNO2/c10-9-3-1-4-11-5-2-6(7(9)11)8(12)13-9/h6-7H,1-5H2/t6-,7+,9+/m1/s1.
What are the key properties of (4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one?
(4R,7R,11S)-7-chloro-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one has a molecular weight of 201.65 g/mol, XLogP of 0.96, 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-6-oxa-1-azatricyclo[5.3.1.04,11]undecan-5-one is sourced from PubChem (CID 11831464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).