(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole

C11H12ClNO — CID 15359417

IUPAC(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole
SMILESClCC1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C11H12ClNO/c12-7-11-13-10(8-14-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyVANROMRJBPGFTM-JTQLQIEISA-N
MW209.68 g/mol
LogP2.27
Rot. Bonds3

About (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole

(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole (PubChem CID 15359417) has the molecular formula C11H12ClNO and a molecular weight of 209.68 g/mol. Its IUPAC name is (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole.

Molecular Properties

Compound Name(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole
PubChem CID15359417
Molecular FormulaC11H12ClNO
Molecular Weight209.68 g/mol
Exact Mass209.06
IUPAC Name(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole
SMILESClCC1=N[C@@H](Cc2ccccc2)CO1
InChIInChI=1S/C11H12ClNO/c12-7-11-13-10(8-14-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1
InChIKeyVANROMRJBPGFTM-JTQLQIEISA-N
XLogP2.27
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.68
LogP ≤ 52.27
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 (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The IUPAC name of (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole (CID 15359417) is (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole.
What is the SMILES notation for (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The canonical SMILES for (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole is ClCC1=N[C@@H](Cc2ccccc2)CO1.
What is the InChIKey of (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
The InChIKey is VANROMRJBPGFTM-JTQLQIEISA-N. The full InChI is InChI=1S/C11H12ClNO/c12-7-11-13-10(8-14-11)6-9-4-2-1-3-5-9/h1-5,10H,6-8H2/t10-/m0/s1.
What are the key properties of (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole?
(4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole has a molecular weight of 209.68 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-2-(chloromethyl)-4,5-dihydro-1,3-oxazole is sourced from PubChem (CID 15359417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).