(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C15H12F5NO3 — CID 90706229

IUPAC(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5NO3/c1-6(2)8-5-24-15(23)21(8)9(22)4-3-7-10(16)12(18)14(20)13(19)11(7)17/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1
InChIKeyIUBMBOUZXQHLKO-MRVPVSSYSA-N
MW349.26 g/mol
LogP3.40
Rot. Bonds3

About (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 90706229) has the molecular formula C15H12F5NO3 and a molecular weight of 349.26 g/mol. Its IUPAC name is (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID90706229
Molecular FormulaC15H12F5NO3
Molecular Weight349.26 g/mol
Exact Mass349.07
IUPAC Name(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)C=Cc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C15H12F5NO3/c1-6(2)8-5-24-15(23)21(8)9(22)4-3-7-10(16)12(18)14(20)13(19)11(7)17/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1
InChIKeyIUBMBOUZXQHLKO-MRVPVSSYSA-N
XLogP3.40
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.26
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-[(E)-3-naphthalen-1-ylprop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 175509313
(4S)-3-(5-methylhex-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 91390959
(4S)-4-propan-2-yl-3-[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]-1,3-oxazolidin-2-one
CID 11314073
(4S)-3-(2-fluoropropanoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 77106963
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957
(4S)-3-hept-6-enoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 11053746
(4S)-3-(2,2-dichloroacetyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 44889097
1-[(4S)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]ethylidenevanadium
CID 145149624
(4R)-3-pentanoyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 139919284
(4R)-4-benzhydryl-3-[(E)-3-phenylprop-2-enoyl]-1,3-oxazolidin-2-one
CID 11760765
(4S)-4-propan-2-yl-3-(3,3,3-trideuterio-2-methylpropanoyl)-1,3-oxazolidin-2-one
CID 25239998
(E)-1-[(4S)-4-propan-2-yl-2-sulfanylidene-1,3-oxazolidin-3-yl]but-2-en-1-one
CID 15891661

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 90706229) is (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)C=Cc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IUBMBOUZXQHLKO-MRVPVSSYSA-N. The full InChI is InChI=1S/C15H12F5NO3/c1-6(2)8-5-24-15(23)21(8)9(22)4-3-7-10(16)12(18)14(20)13(19)11(7)17/h3-4,6,8H,5H2,1-2H3/t8-/m1/s1.
What are the key properties of (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 349.26 g/mol, XLogP of 3.40, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[3-(2,3,4,5,6-pentafluorophenyl)prop-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 90706229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).