2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

C13H14ClNO2 — CID 129353309

IUPAC2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C13H14ClNO2/c14-10-3-1-9(2-4-10)5-13(16)15-7-12-6-11(15)8-17-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1
InChIKeyOIHXGQZQPZUUAB-NWDGAFQWSA-N
MW251.71 g/mol
LogP1.88
Rot. Bonds2

About 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone

2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (PubChem CID 129353309) has the molecular formula C13H14ClNO2 and a molecular weight of 251.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.

Molecular Properties

Compound Name2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
PubChem CID129353309
Molecular FormulaC13H14ClNO2
Molecular Weight251.71 g/mol
Exact Mass251.07
IUPAC Name2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone
SMILESO=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CO2
InChIInChI=1S/C13H14ClNO2/c14-10-3-1-9(2-4-10)5-13(16)15-7-12-6-11(15)8-17-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1
InChIKeyOIHXGQZQPZUUAB-NWDGAFQWSA-N
XLogP1.88
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.71
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The IUPAC name of 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone (CID 129353309) is 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone.
What is the SMILES notation for 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The canonical SMILES for 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is O=C(Cc1ccc(Cl)cc1)N1C[C@H]2C[C@H]1CO2.
What is the InChIKey of 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
The InChIKey is OIHXGQZQPZUUAB-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H14ClNO2/c14-10-3-1-9(2-4-10)5-13(16)15-7-12-6-11(15)8-17-12/h1-4,11-12H,5-8H2/t11-,12+/m0/s1.
What are the key properties of 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone?
2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone has a molecular weight of 251.71 g/mol, XLogP of 1.88, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-1-[(1R,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]ethanone is sourced from PubChem (CID 129353309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).