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

C17H21NO4 — CID 11141211

IUPAC(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15+/m0/s1
InChIKeyNZNQVFXLNMUYFI-AEGPPILISA-N
MW303.36 g/mol
LogP2.15
Rot. Bonds5

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

(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one (PubChem CID 11141211) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one
PubChem CID11141211
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one
SMILESC=C(C)[C@@H](O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C17H21NO4/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15+/m0/s1
InChIKeyNZNQVFXLNMUYFI-AEGPPILISA-N
XLogP2.15
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.15
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,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one (CID 11141211) is (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one is C=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,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one?
The InChIKey is NZNQVFXLNMUYFI-AEGPPILISA-N. The full InChI is InChI=1S/C17H21NO4/c1-11(2)15(19)12(3)16(20)18-14(10-22-17(18)21)9-13-7-5-4-6-8-13/h4-8,12,14-15,19H,1,9-10H2,2-3H3/t12-,14-,15+/m0/s1.
What are the key properties of (4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one?
(4S)-4-benzyl-3-[(2S,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one has a molecular weight of 303.36 g/mol, XLogP of 2.15, 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,3S)-3-hydroxy-2,4-dimethylpent-4-enoyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 11141211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).