[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone

C14H16FNO2 — CID 101334643

IUPAC[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
SMILESCCC1=NO[C@@H]([C@H](C)F)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16FNO2/c1-3-11-12(14(9(2)15)18-16-11)13(17)10-7-5-4-6-8-10/h4-9,12,14H,3H2,1-2H3/t9-,12-,14-/m0/s1
InChIKeyKGFYNQSYMZSPDK-WFBYXXMGSA-N
MW249.28 g/mol
LogP3.01
Rot. Bonds4

About [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone

[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone (PubChem CID 101334643) has the molecular formula C14H16FNO2 and a molecular weight of 249.28 g/mol. Its IUPAC name is [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone.

Molecular Properties

Compound Name[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
PubChem CID101334643
Molecular FormulaC14H16FNO2
Molecular Weight249.28 g/mol
Exact Mass249.12
IUPAC Name[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone
SMILESCCC1=NO[C@@H]([C@H](C)F)[C@@H]1C(=O)c1ccccc1
InChIInChI=1S/C14H16FNO2/c1-3-11-12(14(9(2)15)18-16-11)13(17)10-7-5-4-6-8-10/h4-9,12,14H,3H2,1-2H3/t9-,12-,14-/m0/s1
InChIKeyKGFYNQSYMZSPDK-WFBYXXMGSA-N
XLogP3.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The IUPAC name of [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone (CID 101334643) is [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone.
What is the SMILES notation for [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The canonical SMILES for [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone is CCC1=NO[C@@H]([C@H](C)F)[C@@H]1C(=O)c1ccccc1.
What is the InChIKey of [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
The InChIKey is KGFYNQSYMZSPDK-WFBYXXMGSA-N. The full InChI is InChI=1S/C14H16FNO2/c1-3-11-12(14(9(2)15)18-16-11)13(17)10-7-5-4-6-8-10/h4-9,12,14H,3H2,1-2H3/t9-,12-,14-/m0/s1.
What are the key properties of [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone?
[(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone has a molecular weight of 249.28 g/mol, XLogP of 3.01, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(4R,5R)-3-ethyl-5-[(1S)-1-fluoroethyl]-4,5-dihydro-1,2-oxazol-4-yl]-phenylmethanone is sourced from PubChem (CID 101334643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).