diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate

C16H21NO5 — CID 124650897

IUPACdiethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-3-20-15(18)13-11-17(10-12-8-6-5-7-9-12)22-14(13)16(19)21-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeySIHUMCCKQLUUFN-KBPBESRZSA-N
MW307.35 g/mol
LogP1.54
Rot. Bonds6

About diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate

diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate (PubChem CID 124650897) has the molecular formula C16H21NO5 and a molecular weight of 307.35 g/mol. Its IUPAC name is diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate.

Molecular Properties

Compound Namediethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate
PubChem CID124650897
Molecular FormulaC16H21NO5
Molecular Weight307.35 g/mol
Exact Mass307.14
IUPAC Namediethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate
SMILESCCOC(=O)[C@H]1CN(Cc2ccccc2)O[C@@H]1C(=O)OCC
InChIInChI=1S/C16H21NO5/c1-3-20-15(18)13-11-17(10-12-8-6-5-7-9-12)22-14(13)16(19)21-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14-/m0/s1
InChIKeySIHUMCCKQLUUFN-KBPBESRZSA-N
XLogP1.54
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.35
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

ethyl (3R,4S)-4-acetyloxy-1-benzyl-3-fluoropyrrolidine-3-carboxylate
CID 134848585
Diethyl (3R,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 1515153
diethyl (4S,5R)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate
CID 23583730
ethyl (3S,4R)-1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583731
(3r,4s)-Ethyl 1-benzyl-4-hydroxy-5-oxopyrrolidine-3-carboxylate
CID 23583732
Propan-2-yl 1-benzylpyrrolidine-3-carboxylate
CID 83980640
2-Benzyl-3-methyl-1,2-oxazolidine-4,5-dicarboxylic acid
CID 90849042
dimethyl (3S,4S,5R)-2-methyl-3-(4-methylphenyl)-1,2-oxazolidine-4,5-dicarboxylate
CID 91603229
[(3R,4R)-2,4-diacetyloxy-1-benzyl-5-oxopyrrolidin-3-yl] acetate
CID 101841170
Dimethyl cis-2-methyl-3-p-tolylisoxazolidine-4,5-dicarboxylate
CID 139076309
tert-butyl 2-[(4R)-2-[(4-fluorophenyl)methyl]-3-oxo-1,2-oxazolidin-4-yl]acetate
CID 158836533
methyl (2S)-2-[benzyl-(2-methoxy-2-oxoethoxy)amino]-2-[(4S)-2,2-dimethyl-1,3-dioxolan-4-yl]acetate
CID 11176063

Frequently Asked Questions

What is the IUPAC name of diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate?
The IUPAC name of diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate (CID 124650897) is diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate.
What is the SMILES notation for diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate?
The canonical SMILES for diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate is CCOC(=O)[C@H]1CN(Cc2ccccc2)O[C@@H]1C(=O)OCC.
What is the InChIKey of diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate?
The InChIKey is SIHUMCCKQLUUFN-KBPBESRZSA-N. The full InChI is InChI=1S/C16H21NO5/c1-3-20-15(18)13-11-17(10-12-8-6-5-7-9-12)22-14(13)16(19)21-4-2/h5-9,13-14H,3-4,10-11H2,1-2H3/t13-,14-/m0/s1.
What are the key properties of diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate?
diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate has a molecular weight of 307.35 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (4S,5S)-2-benzyl-1,2-oxazolidine-4,5-dicarboxylate is sourced from PubChem (CID 124650897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).