bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

C17H19ClN2O2 — CID 18700401

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(CCl)co2)CC1.c1cc2ccc1-2
InChIInChI=1S/C11H15ClN2O2.C6H4/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;1-2-6-4-3-5(1)6/h7,9H,2-6H2,1H3;1-4H
InChIKeyWRMGSYOAKVVTRA-UHFFFAOYSA-N
MW318.80 g/mol
LogP3.81
Rot. Bonds2

About bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone

bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (PubChem CID 18700401) has the molecular formula C17H19ClN2O2 and a molecular weight of 318.80 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
PubChem CID18700401
Molecular FormulaC17H19ClN2O2
Molecular Weight318.80 g/mol
Exact Mass318.11
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2nc(CCl)co2)CC1.c1cc2ccc1-2
InChIInChI=1S/C11H15ClN2O2.C6H4/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;1-2-6-4-3-5(1)6/h7,9H,2-6H2,1H3;1-4H
InChIKeyWRMGSYOAKVVTRA-UHFFFAOYSA-N
XLogP3.81
TPSA46.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.80
LogP ≤ 53.81
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 bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone (CID 18700401) is bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2nc(CCl)co2)CC1.c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
The InChIKey is WRMGSYOAKVVTRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15ClN2O2.C6H4/c1-8(15)14-4-2-9(3-5-14)11-13-10(6-12)7-16-11;1-2-6-4-3-5(1)6/h7,9H,2-6H2,1H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone?
bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone has a molecular weight of 318.80 g/mol, XLogP of 3.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-[4-[4-(chloromethyl)-1,3-oxazol-2-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 18700401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).