3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one

C10H16ClNO2 — CID 121202208

IUPAC3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESCOC1C2CC1CN(C(=O)CCCl)C2
InChIInChI=1S/C10H16ClNO2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2-6H2,1H3
InChIKeyDSJXASYIDMSOJD-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.11
Rot. Bonds3

About 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one

3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one (PubChem CID 121202208) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one.

Molecular Properties

Compound Name3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
PubChem CID121202208
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Name3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one
SMILESCOC1C2CC1CN(C(=O)CCCl)C2
InChIInChI=1S/C10H16ClNO2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2-6H2,1H3
InChIKeyDSJXASYIDMSOJD-UHFFFAOYSA-N
XLogP1.11
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The IUPAC name of 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one (CID 121202208) is 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one.
What is the SMILES notation for 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The canonical SMILES for 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one is COC1C2CC1CN(C(=O)CCCl)C2.
What is the InChIKey of 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
The InChIKey is DSJXASYIDMSOJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClNO2/c1-14-10-7-4-8(10)6-12(5-7)9(13)2-3-11/h7-8,10H,2-6H2,1H3.
What are the key properties of 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one?
3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one has a molecular weight of 217.70 g/mol, XLogP of 1.11, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-1-(6-methoxy-3-azabicyclo[3.1.1]heptan-3-yl)propan-1-one is sourced from PubChem (CID 121202208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).