N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

C11H19ClN2O2 — CID 170019902

IUPACN-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCCN(Cl)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C11H19ClN2O2/c1-2-3-6-14(12)11(15)13-7-9-4-5-10(8-13)16-9/h9-10H,2-8H2,1H3
InChIKeyZEZCTBQKPYMUBO-UHFFFAOYSA-N
MW246.74 g/mol
LogP2.23
Rot. Bonds3

About N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide

N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (PubChem CID 170019902) has the molecular formula C11H19ClN2O2 and a molecular weight of 246.74 g/mol. Its IUPAC name is N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.

Molecular Properties

Compound NameN-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
PubChem CID170019902
Molecular FormulaC11H19ClN2O2
Molecular Weight246.74 g/mol
Exact Mass246.11
IUPAC NameN-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide
SMILESCCCCN(Cl)C(=O)N1CC2CCC(C1)O2
InChIInChI=1S/C11H19ClN2O2/c1-2-3-6-14(12)11(15)13-7-9-4-5-10(8-13)16-9/h9-10H,2-8H2,1H3
InChIKeyZEZCTBQKPYMUBO-UHFFFAOYSA-N
XLogP2.23
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.74
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The IUPAC name of N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide (CID 170019902) is N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide.
What is the SMILES notation for N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The canonical SMILES for N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is CCCCN(Cl)C(=O)N1CC2CCC(C1)O2.
What is the InChIKey of N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
The InChIKey is ZEZCTBQKPYMUBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19ClN2O2/c1-2-3-6-14(12)11(15)13-7-9-4-5-10(8-13)16-9/h9-10H,2-8H2,1H3.
What are the key properties of N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide?
N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide has a molecular weight of 246.74 g/mol, XLogP of 2.23, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-chloro-8-oxa-3-azabicyclo[3.2.1]octane-3-carboxamide is sourced from PubChem (CID 170019902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).