(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

C10H12F3NO3 — CID 11776924

IUPAC(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-6(2)7-5-17-9(16)14(7)8(15)3-4-10(11,12)13/h3-4,6-7H,5H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyYRBQOKYILMYTCP-KGGZQZJCSA-N
MW251.20 g/mol
LogP2.11
Rot. Bonds2

About (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one

(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11776924) has the molecular formula C10H12F3NO3 and a molecular weight of 251.20 g/mol. Its IUPAC name is (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
PubChem CID11776924
Molecular FormulaC10H12F3NO3
Molecular Weight251.20 g/mol
Exact Mass251.08
IUPAC Name(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C(=O)/C=C/C(F)(F)F
InChIInChI=1S/C10H12F3NO3/c1-6(2)7-5-17-9(16)14(7)8(15)3-4-10(11,12)13/h3-4,6-7H,5H2,1-2H3/b4-3+/t7-/m1/s1
InChIKeyYRBQOKYILMYTCP-KGGZQZJCSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.20
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one with MolForge

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Related Compounds

(N-Crotonyl)-(4S)-isopropyl-2-oxazolidinone
CID 5702601
3-[(E)-4,4,4-trifluoro-2-methylbut-2-enoyl]-1,3-oxazolidin-2-one
CID 139044433
(4S)-3-[(E)-pent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10242251
(4S)-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 10954182
(4R)-4-propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 11412761
(S)-4-isopropyl-3-((E)-2-methyl-but-2-enoyl)-oxazolidin-2-one
CID 11735975
3-(1-Oxobut-2-enyl)-4-propan-2-yl-2-oxazolidinone
CID 13296267
4-Propan-2-yl-3-prop-2-enoyl-1,3-oxazolidin-2-one
CID 13296274
(4S)-3-[(Z)-2-methylbut-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15935692
(4S)-3-Acryloyl-4-tert-butyl-1,3-oxazolidin-2-one
CID 71366501
(4S)-3-[(E)-4-methylpent-2-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 135085897
(4S)-3-(2-fluoroprop-2-enoyl)-4-propan-2-yl-1,3-oxazolidin-2-one
CID 45080957

Frequently Asked Questions

What is the IUPAC name of (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one (CID 11776924) is (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C(=O)/C=C/C(F)(F)F.
What is the InChIKey of (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is YRBQOKYILMYTCP-KGGZQZJCSA-N. The full InChI is InChI=1S/C10H12F3NO3/c1-6(2)7-5-17-9(16)14(7)8(15)3-4-10(11,12)13/h3-4,6-7H,5H2,1-2H3/b4-3+/t7-/m1/s1.
What are the key properties of (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 251.20 g/mol, XLogP of 2.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-propan-2-yl-3-[(E)-4,4,4-trifluorobut-2-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11776924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).