butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

C15H16FNO4 — CID 122396302

IUPACbutyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCOC(=O)C1CC(C(=O)c2cccc(F)c2)=NO1
InChIInChI=1S/C15H16FNO4/c1-2-3-7-20-15(19)13-9-12(17-21-13)14(18)10-5-4-6-11(16)8-10/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyBTHRBUIKMDPPCE-UHFFFAOYSA-N
MW293.29 g/mol
LogP2.50
Rot. Bonds6

About butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate

butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (PubChem CID 122396302) has the molecular formula C15H16FNO4 and a molecular weight of 293.29 g/mol. Its IUPAC name is butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.

Molecular Properties

Compound Namebutyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
PubChem CID122396302
Molecular FormulaC15H16FNO4
Molecular Weight293.29 g/mol
Exact Mass293.11
IUPAC Namebutyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate
SMILESCCCCOC(=O)C1CC(C(=O)c2cccc(F)c2)=NO1
InChIInChI=1S/C15H16FNO4/c1-2-3-7-20-15(19)13-9-12(17-21-13)14(18)10-5-4-6-11(16)8-10/h4-6,8,13H,2-3,7,9H2,1H3
InChIKeyBTHRBUIKMDPPCE-UHFFFAOYSA-N
XLogP2.50
TPSA64.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 52.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The IUPAC name of butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate (CID 122396302) is butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate.
What is the SMILES notation for butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The canonical SMILES for butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is CCCCOC(=O)C1CC(C(=O)c2cccc(F)c2)=NO1.
What is the InChIKey of butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
The InChIKey is BTHRBUIKMDPPCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16FNO4/c1-2-3-7-20-15(19)13-9-12(17-21-13)14(18)10-5-4-6-11(16)8-10/h4-6,8,13H,2-3,7,9H2,1H3.
What are the key properties of butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate?
butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate has a molecular weight of 293.29 g/mol, XLogP of 2.50, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-(3-fluorobenzoyl)-4,5-dihydro-1,2-oxazole-5-carboxylate is sourced from PubChem (CID 122396302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).