benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate

C23H25NO5 — CID 164671470

IUPACbenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC(=O)c2ccccc2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-23(2,3)21-24(22(27)28-15-16-10-6-4-7-11-16)18(20(26)29-21)14-19(25)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-,21-/m0/s1/i18D
InChIKeyWKVZCYQWYQOXND-FSHBTMRKSA-N
MW396.46 g/mol
LogP4.20
Rot. Bonds5

About benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate

benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate (PubChem CID 164671470) has the molecular formula C23H25NO5 and a molecular weight of 396.46 g/mol. Its IUPAC name is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate
PubChem CID164671470
Molecular FormulaC23H25NO5
Molecular Weight396.46 g/mol
Exact Mass396.18
IUPAC Namebenzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate
SMILES[2H][C@]1(CC(=O)c2ccccc2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1
InChIInChI=1S/C23H25NO5/c1-23(2,3)21-24(22(27)28-15-16-10-6-4-7-11-16)18(20(26)29-21)14-19(25)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-,21-/m0/s1/i18D
InChIKeyWKVZCYQWYQOXND-FSHBTMRKSA-N
XLogP4.20
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.46
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate with MolForge

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Related Compounds

(2-Oxo-2-pyrrolidin-1-ylethyl) 2-(4-methylbenzoyl)benzoate
CID 2387359
Methyl 4-[[3-methyl-2-[(2-phenylacetyl)amino]butanoyl]oxymethyl]benzoate
CID 16284294
2-Methyl-1-(3-oxo-3-phenylpropyl)-3-phenylpyrrolidin-3-yl propanoate
CID 3053115
(2-Oxo-2-pyrrolidin-1-ylethyl) 2-benzoylbenzoate
CID 2621889
Benzyl 5-oxo-4-(2-oxo-2-phenacyloxyethyl)-1,3-oxazolidine-3-carboxylate
CID 652362
1-O-benzyl 2-O-methyl (2S,3aS,7aS)-3a-benzoyloxy-6-oxo-2,3,7,7a-tetrahydroindole-1,2-dicarboxylate
CID 5461482
(r)-1-Benzyl 2-tert-butyl 4-oxopyrrolidine-1,2-dicarboxylate
CID 124632369
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-(4-methylbenzoyl)benzoate
CID 4801530
[2-(2,6-Dimethylpiperidin-1-yl)-2-oxoethyl] 2-benzoylbenzoate
CID 4802913
[2-[Cyclohexyl(methyl)amino]-2-oxoethyl] benzoate
CID 14033056
(1-Oxo-1-pyrrolidin-1-ylpropan-2-yl) 2-benzoylbenzoate
CID 16299323
[Benzoyl-(2-ethoxy-2-oxoethyl)amino]methyl benzoate
CID 56666835

Frequently Asked Questions

What is the IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate?
The IUPAC name of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate (CID 164671470) is benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate.
What is the SMILES notation for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate?
The canonical SMILES for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate is [2H][C@]1(CC(=O)c2ccccc2)C(=O)O[C@@H](C(C)(C)C)N1C(=O)OCc1ccccc1.
What is the InChIKey of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate?
The InChIKey is WKVZCYQWYQOXND-FSHBTMRKSA-N. The full InChI is InChI=1S/C23H25NO5/c1-23(2,3)21-24(22(27)28-15-16-10-6-4-7-11-16)18(20(26)29-21)14-19(25)17-12-8-5-9-13-17/h4-13,18,21H,14-15H2,1-3H3/t18-,21-/m0/s1/i18D.
What are the key properties of benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate?
benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate has a molecular weight of 396.46 g/mol, XLogP of 4.20, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl (2S,4S)-2-tert-butyl-4-deuterio-5-oxo-4-phenacyl-1,3-oxazolidine-3-carboxylate is sourced from PubChem (CID 164671470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).