1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate

C24H25NO7 — CID 90662562

IUPAC1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,19-20,22H,13-15H2,1-2H3/t19?,20-,22?/m1/s1
InChIKeyGFQPDPJYPJHRKN-SNCIUUNGSA-N
MW439.46 g/mol
LogP3.06
Rot. Bonds9

About 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate

1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate (PubChem CID 90662562) has the molecular formula C24H25NO7 and a molecular weight of 439.46 g/mol. Its IUPAC name is 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate.

Molecular Properties

Compound Name1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
PubChem CID90662562
Molecular FormulaC24H25NO7
Molecular Weight439.46 g/mol
Exact Mass439.16
IUPAC Name1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate
SMILESCOC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1
InChIInChI=1S/C24H25NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,19-20,22H,13-15H2,1-2H3/t19?,20-,22?/m1/s1
InChIKeyGFQPDPJYPJHRKN-SNCIUUNGSA-N
XLogP3.06
TPSA99.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-4-acetyloxy-4-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylbutanoate
CID 11188683
benzyl (2S)-2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidine-3-carbonyl]aziridine-1-carboxylate
CID 53467473
(2R)-2-[(4R)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]-2-phenylacetic acid
CID 134870683
(4R)-3-[(3R,4S,5S)-4-hydroxy-5-phenylmethoxy-1-trimethylsilylhex-1-yn-3-yl]-4-phenyl-1,3-oxazolidin-2-one
CID 11419224
(4S)-3-[(E)-2-methyl-4-phenylmethoxybut-2-enoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 25231256
1-O-benzyl 4-O-methyl (2S)-2-[(2R,6R)-2,6-dimethyloxan-4-yl]butanedioate
CID 158886602
3-(3-methylbutanoyl)-4-phenyl-1,3-oxazolidin-2-one
CID 67991997
[[2-[4-(4-phenylbutyl)phenyl]acetyl]amino] 2-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]acetate
CID 118235232
3-[(2R)-2-methyl-3-phenylpropanoyl]-4-phenyl-1,3-oxazolidin-2-one
CID 145030895
benzyl (2R)-2-methyl-3-oxobutanoate
CID 101065434
benzyl N-[(4R)-2-oxo-4-propan-2-yl-1,3-oxazolidin-3-yl]carbamate
CID 11346476
1-O-benzyl 4-O-methyl 2-(benzhydrylideneamino)butanedioate
CID 164888054

Frequently Asked Questions

What is the IUPAC name of 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The IUPAC name of 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate (CID 90662562) is 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate.
What is the SMILES notation for 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The canonical SMILES for 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate is COC(=O)CC(C(C(C)=O)C(=O)OCc1ccccc1)N1C(=O)OC[C@@H]1c1ccccc1.
What is the InChIKey of 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
The InChIKey is GFQPDPJYPJHRKN-SNCIUUNGSA-N. The full InChI is InChI=1S/C24H25NO7/c1-16(26)22(23(28)31-14-17-9-5-3-6-10-17)19(13-21(27)30-2)25-20(15-32-24(25)29)18-11-7-4-8-12-18/h3-12,19-20,22H,13-15H2,1-2H3/t19?,20-,22?/m1/s1.
What are the key properties of 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate?
1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate has a molecular weight of 439.46 g/mol, XLogP of 3.06, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-benzyl 5-O-methyl 2-acetyl-3-[(4S)-2-oxo-4-phenyl-1,3-oxazolidin-3-yl]pentanedioate is sourced from PubChem (CID 90662562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).