(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione

C20H25NO6 — CID 11143282

IUPAC(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione
SMILESC[C@@H](C(=O)[C@@H](C)C1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H25NO6/c1-13(17(22)14(2)20(3)26-9-10-27-20)18(23)21-16(12-25-19(21)24)11-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyPSPQCMMYEXCVDC-LZWOXQAQSA-N
MW375.42 g/mol
LogP2.18
Rot. Bonds6

About (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione

(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione (PubChem CID 11143282) has the molecular formula C20H25NO6 and a molecular weight of 375.42 g/mol. Its IUPAC name is (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione.

Molecular Properties

Compound Name(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione
PubChem CID11143282
Molecular FormulaC20H25NO6
Molecular Weight375.42 g/mol
Exact Mass375.17
IUPAC Name(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione
SMILESC[C@@H](C(=O)[C@@H](C)C1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1
InChIInChI=1S/C20H25NO6/c1-13(17(22)14(2)20(3)26-9-10-27-20)18(23)21-16(12-25-19(21)24)11-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3/t13-,14+,16-/m0/s1
InChIKeyPSPQCMMYEXCVDC-LZWOXQAQSA-N
XLogP2.18
TPSA82.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione with MolForge

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Related Compounds

(2S)a1a[(4S)a4aBenzyla2aoxoa1,3aoxazolidina3ayl]a2a methylpentanea1,3adione
CID 11822363
(R)-1-((R)-4-Benzyl-2-oxooxazolidin-3-yl)-2-methylpentane-1,3-dione
CID 11808374
(4S)-N-[(2S,4S,5R)-2,4-dimethyl-5-hydroxy-3-oxoheptanoyl]-4-benzyl-2-oxazolidinone
CID 56985563
(S)-3-((2R,3R)-3-((R)-2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl)-4-benzyloxazolidin-2-one
CID 90281141
4-benzyl-3-[(2R,3R)-3-(2,2-dimethyl-1,3-dioxolan-4-yl)-2-fluoro-3-hydroxy-2-methylpropanoyl]-1,3-oxazolidin-2-one
CID 90281142
[(2R,3R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-1-oxopentan-3-yl] acetate
CID 11256067
(2R,4S,5R,8S)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,8-trimethyldec-9-ene-1,3-dione
CID 11350151
(2S,4S,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione
CID 11810546
(2S,4R,5R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylhept-6-ene-1,3-dione
CID 14510976
(E,2S,4R,5S,6S)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6,8-tetramethyldec-8-ene-1,3-dione
CID 16220684
(2S,4R,5R)-1-[(4R)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-5-hydroxy-2,4,6-trimethylheptane-1,3-dione
CID 134904594
(2S)-1-[(2S,5S)-2,5-bis(methoxymethoxymethyl)pyrrolidin-1-yl]-2-methyl-4-phenylbutane-1,3-dione
CID 134905634

Frequently Asked Questions

What is the IUPAC name of (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione?
The IUPAC name of (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione (CID 11143282) is (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione.
What is the SMILES notation for (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione?
The canonical SMILES for (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione is C[C@@H](C(=O)[C@@H](C)C1(C)OCCO1)C(=O)N1C(=O)OC[C@@H]1Cc1ccccc1.
What is the InChIKey of (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione?
The InChIKey is PSPQCMMYEXCVDC-LZWOXQAQSA-N. The full InChI is InChI=1S/C20H25NO6/c1-13(17(22)14(2)20(3)26-9-10-27-20)18(23)21-16(12-25-19(21)24)11-15-7-5-4-6-8-15/h4-8,13-14,16H,9-12H2,1-3H3/t13-,14+,16-/m0/s1.
What are the key properties of (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione?
(2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione has a molecular weight of 375.42 g/mol, XLogP of 2.18, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,4R)-1-[(4S)-4-benzyl-2-oxo-1,3-oxazolidin-3-yl]-2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)pentane-1,3-dione is sourced from PubChem (CID 11143282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).