methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate

C21H25NO4 — CID 10522174

IUPACmethyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16(25-15-18-11-7-4-8-12-18)19-14-22(26-20(19)21(23)24-2)13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyHUBMXXZHYQJSIL-DBVUQKKJSA-N
MW355.43 g/mol
LogP3.20
Rot. Bonds7

About methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate

methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate (PubChem CID 10522174) has the molecular formula C21H25NO4 and a molecular weight of 355.43 g/mol. Its IUPAC name is methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate
PubChem CID10522174
Molecular FormulaC21H25NO4
Molecular Weight355.43 g/mol
Exact Mass355.18
IUPAC Namemethyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate
SMILESCOC(=O)[C@H]1ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1
InChIInChI=1S/C21H25NO4/c1-16(25-15-18-11-7-4-8-12-18)19-14-22(26-20(19)21(23)24-2)13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-/m0/s1
InChIKeyHUBMXXZHYQJSIL-DBVUQKKJSA-N
XLogP3.20
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.43
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

methyl (3R,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 12102207
methyl (3S,5R)-5-[(1R,2S)-1-fluoro-2-phenylmethoxypropyl]-2-methyl-3-phenyl-1,2-oxazolidine-5-carboxylate
CID 21580732
Benzyl N-Benzylpyrrolidine-3-carboxylate
CID 73553977
Benzyl 4-[benzyl(hydroxy)amino]-5-methyl-3-methylidenehexanoate
CID 57521716
Methyl 2-((benzyl(hydroxy)amino)methyl)-6-(benzyloxy)hexanoate
CID 126970705
(Hydroxyphenylmethyl)isoxazolidine-5-carboxylic acid methyl ester
CID 129708056
Benzyl 4-[benzyl(hydroxy)amino]-3-methylidenepentanoate
CID 135061022
Benzyl 4-[benzyl(hydroxy)amino]-3-methylidenehexanoate
CID 135062089
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
dimethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 10741232
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
diethyl (3S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975169

Frequently Asked Questions

What is the IUPAC name of methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate?
The IUPAC name of methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate (CID 10522174) is methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate.
What is the SMILES notation for methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate?
The canonical SMILES for methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate is COC(=O)[C@H]1ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1.
What is the InChIKey of methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate?
The InChIKey is HUBMXXZHYQJSIL-DBVUQKKJSA-N. The full InChI is InChI=1S/C21H25NO4/c1-16(25-15-18-11-7-4-8-12-18)19-14-22(26-20(19)21(23)24-2)13-17-9-5-3-6-10-17/h3-12,16,19-20H,13-15H2,1-2H3/t16-,19+,20-/m0/s1.
What are the key properties of methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate?
methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate has a molecular weight of 355.43 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4R,5S)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5-carboxylate is sourced from PubChem (CID 10522174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).