(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione

C16H19NO4 — CID 11822363

IUPAC(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione
SMILESCCC(=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/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyIPQNHSZWDFUYBH-AAEUAGOBSA-N
MW289.33 g/mol
LogP2.19
Rot. Bonds5

About (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione

(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione (PubChem CID 11822363) has the molecular formula C16H19NO4 and a molecular weight of 289.33 g/mol. Its IUPAC name is (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione.

Molecular Properties

Compound Name(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione
PubChem CID11822363
Molecular FormulaC16H19NO4
Molecular Weight289.33 g/mol
Exact Mass289.13
IUPAC Name(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione
SMILESCCC(=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/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1
InChIKeyIPQNHSZWDFUYBH-AAEUAGOBSA-N
XLogP2.19
TPSA63.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione?
The IUPAC name of (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione (CID 11822363) is (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione.
What is the SMILES notation for (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione?
The canonical SMILES for (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione is CCC(=O)[C@H](C)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione?
The InChIKey is IPQNHSZWDFUYBH-AAEUAGOBSA-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/h4-8,11,13H,3,9-10H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione?
(2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione has a molecular weight of 289.33 g/mol, XLogP of 2.19, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methylpentane-1,3-dione is sourced from PubChem (CID 11822363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).