(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one

C14H15NO2 — CID 101082493

IUPAC(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C#Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-11(2)13-10-17-14(16)15(13)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3/t13-/m1/s1
InChIKeyBYBHPGLZXRGRGU-CYBMUJFWSA-N
MW229.28 g/mol
LogP2.47
Rot. Bonds1

About (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 101082493) has the molecular formula C14H15NO2 and a molecular weight of 229.28 g/mol. Its IUPAC name is (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID101082493
Molecular FormulaC14H15NO2
Molecular Weight229.28 g/mol
Exact Mass229.11
IUPAC Name(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCC(C)[C@H]1COC(=O)N1C#Cc1ccccc1
InChIInChI=1S/C14H15NO2/c1-11(2)13-10-17-14(16)15(13)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3/t13-/m1/s1
InChIKeyBYBHPGLZXRGRGU-CYBMUJFWSA-N
XLogP2.47
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(S)-(+)-3-Acetyl-4-benzyl-2-oxazolidinone
CID 735929
3-[2-(4-Fluorophenyl)ethynyl]-1,3-oxazolidin-2-one
CID 56946461
3-[(E)-1-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 122391411
3-[(Z)-1-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 132965775
3-[(Z)-2-fluoro-2-phenylethenyl]-1,3-oxazolidin-2-one
CID 132969632
3-[2-[3-(Trifluoromethyl)phenyl]ethynyl]-1,3-oxazolidin-2-one
CID 176422672
(4S)-3-benzyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10704100
Qrdztuokogfhmc-uhfffaoysa-
CID 21594478
(R)-3-Acetyl-4-benzyloxazolidin-2-one
CID 735930
Tert-butyl 2-(2-phenylethynyl)pyrrolidine-1-carboxylate
CID 4314722
(S)-4-Isopropyl-3-(3-phenylacryloyl)oxazolidin-2-one
CID 10355199
lithium (R)-4-benzyl-2-oxooxazolidin-3-ide
CID 10899312

Frequently Asked Questions

What is the IUPAC name of (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one (CID 101082493) is (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one is CC(C)[C@H]1COC(=O)N1C#Cc1ccccc1.
What is the InChIKey of (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is BYBHPGLZXRGRGU-CYBMUJFWSA-N. The full InChI is InChI=1S/C14H15NO2/c1-11(2)13-10-17-14(16)15(13)9-8-12-6-4-3-5-7-12/h3-7,11,13H,10H2,1-2H3/t13-/m1/s1.
What are the key properties of (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 229.28 g/mol, XLogP of 2.47, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-(2-phenylethynyl)-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 101082493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).