dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate

C23H27NO6 — CID 10740455

IUPACdimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-17(29-16-19-12-8-5-9-13-19)20-15-24(14-18-10-6-4-7-11-18)30-23(20,21(25)27-2)22(26)28-3/h4-13,17,20H,14-16H2,1-3H3/t17-,20+/m0/s1
InChIKeyABKQKMQOAWKUTA-FXAWDEMLSA-N
MW413.47 g/mol
LogP2.74
Rot. Bonds8

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

dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate (PubChem CID 10740455) has the molecular formula C23H27NO6 and a molecular weight of 413.47 g/mol. Its IUPAC name is dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate.

Molecular Properties

Compound Namedimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate
PubChem CID10740455
Molecular FormulaC23H27NO6
Molecular Weight413.47 g/mol
Exact Mass413.18
IUPAC Namedimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate
SMILESCOC(=O)C1(C(=O)OC)ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1
InChIInChI=1S/C23H27NO6/c1-17(29-16-19-12-8-5-9-13-19)20-15-24(14-18-10-6-4-7-11-18)30-23(20,21(25)27-2)22(26)28-3/h4-13,17,20H,14-16H2,1-3H3/t17-,20+/m0/s1
InChIKeyABKQKMQOAWKUTA-FXAWDEMLSA-N
XLogP2.74
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.47
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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
diethyl (3R,4S,5S)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 10623798
diethyl (3S,4R,5R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-1,2-oxazolidine-4,5-dicarboxylate
CID 11798162
methyl 3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 12389176
methyl (2S,3aS)-3a-phenyl-3,5,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-b][1,3]oxazine-2-carboxylate
CID 15939288
ethyl (3S,4R)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
CID 69806418
Ethyl 1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
CID 69806421
3-O-benzyl 4-O-methyl (3S,4S)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 124254621
ethyl (3R,4S)-1-benzyl-4-phenylmethoxypyrrolidine-3-carboxylate
CID 131885890
3-O-benzyl 4-O-ethyl (3R,4R)-1-benzylpyrrolidine-3,4-dicarboxylate
CID 155090718
3-O-benzyl 4-O-ethyl 1-benzylpyrrolidine-3,4-dicarboxylate
CID 155090719

Frequently Asked Questions

What is the IUPAC name of dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate?
The IUPAC name of dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate (CID 10740455) is dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate.
What is the SMILES notation for dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate?
The canonical SMILES for dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate is COC(=O)C1(C(=O)OC)ON(Cc2ccccc2)C[C@@H]1[C@H](C)OCc1ccccc1.
What is the InChIKey of dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate?
The InChIKey is ABKQKMQOAWKUTA-FXAWDEMLSA-N. The full InChI is InChI=1S/C23H27NO6/c1-17(29-16-19-12-8-5-9-13-19)20-15-24(14-18-10-6-4-7-11-18)30-23(20,21(25)27-2)22(26)28-3/h4-13,17,20H,14-16H2,1-3H3/t17-,20+/m0/s1.
What are the key properties of dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate?
dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate has a molecular weight of 413.47 g/mol, XLogP of 2.74, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (4R)-2-benzyl-4-[(1S)-1-phenylmethoxyethyl]-1,2-oxazolidine-5,5-dicarboxylate is sourced from PubChem (CID 10740455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).