(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one

C16H19NO4 — CID 11953396

IUPAC(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12/h3-8,11,13-14,18H,1,9-10H2,2H3/t11-,13-,14+/m0/s1
InChIKeyAUSTXZTZGUNXOD-FPMFFAJLSA-N
MW289.33 g/mol
LogP1.76
Rot. Bonds5

About (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one

(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11953396) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID11953396
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C16H19NO4/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12/h3-8,11,13-14,18H,1,9-10H2,2H3/t11-,13-,14+/m0/s1
InChIKeyAUSTXZTZGUNXOD-FPMFFAJLSA-N
XLogP1.76
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 11953396) is (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one is C=C[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is AUSTXZTZGUNXOD-FPMFFAJLSA-N. The full InChI is InChI=1S/C16H19NO4/c1-3-14(18)11(2)15(19)17-13(10-21-16(17)20)9-12-7-5-4-6-8-12/h3-8,11,13-14,18H,1,9-10H2,2H3/t11-,13-,14+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 289.33 g/mol, XLogP of 1.76, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-benzyl-3-[(2S,3R)-3-hydroxy-2-methylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11953396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).