methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate

C21H23NO5 — CID 15330933

IUPACmethyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H23NO5/c1-25-18(23)13-17-19(21(24)26-2)22(14-15-9-5-3-6-10-15)27-20(17)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyZBEGZQKWGOHAIM-YZGWKJHDSA-N
MW369.42 g/mol
LogP2.90
Rot. Bonds6

About methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate

methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate (PubChem CID 15330933) has the molecular formula C21H23NO5 and a molecular weight of 369.42 g/mol. Its IUPAC name is methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate.

Molecular Properties

Compound Namemethyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate
PubChem CID15330933
Molecular FormulaC21H23NO5
Molecular Weight369.42 g/mol
Exact Mass369.16
IUPAC Namemethyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate
SMILESCOC(=O)C[C@H]1[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1C(=O)OC
InChIInChI=1S/C21H23NO5/c1-25-18(23)13-17-19(21(24)26-2)22(14-15-9-5-3-6-10-15)27-20(17)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,19+,20-/m1/s1
InChIKeyZBEGZQKWGOHAIM-YZGWKJHDSA-N
XLogP2.90
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.42
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[4-[(5-Benzyl-3-methoxycarbonyl-1,2-oxazolidin-2-yl)methyl]-2-fluorophenyl]boronic acid
CID 68300721
Methyl (1rs,3sr,4rs,7sr)-6-methyl-4,7-di-phenyl-5-oxa-6-azaspiro[2.4]heptane-1-carboxylate
CID 129754024
methyl (3R,4R,5R)-3-[(S)-acetyloxy(phenyl)methyl]-2-methyl-4-phenyl-1,2-oxazolidine-5-carboxylate
CID 135026123
(3R,3aS,6aR)-1-benzhydryl-3-phenyl-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 15812097
(3R,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629041
(3S,3aS,6aR)-1-benzyl-3-[(1S)-1-phenylmethoxyethyl]-3,3a,4,6a-tetrahydrofuro[3,4-c][1,2]oxazol-6-one
CID 21629048
(2R*,3S*,4S*,5S*)-4-benzyloxymethyl-3,5-bis(methoxycarbonyl)-2-phenylpyrrolidine
CID 15454932
Dimethyl 5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
CID 54462368
dimethyl (2S,3S,4R,5R)-5-phenyl-3-(phenylmethoxymethyl)pyrrolidine-2,4-dicarboxylate
CID 57056794
Tert-butyl 4-[tert-butyl-(2-methyl-1-phenylpropyl)amino]oxy-2-ethyl-4-phenylbutanoate
CID 59132546
methyl 2-[(3S,4R,5R)-1-benzyl-5-ethyl-4-methyl-3-phenylmethoxypyrrolidin-2-yl]acetate
CID 89992099
(2S,3aS,7S)-2,7-diphenyl-3,3a,6,7-tetrahydro-2H-[1,2]oxazolo[3,2-c][1,4]oxazin-4-one
CID 400434

Frequently Asked Questions

What is the IUPAC name of methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate?
The IUPAC name of methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate (CID 15330933) is methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate.
What is the SMILES notation for methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate?
The canonical SMILES for methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate is COC(=O)C[C@H]1[C@@H](c2ccccc2)ON(Cc2ccccc2)[C@@H]1C(=O)OC.
What is the InChIKey of methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate?
The InChIKey is ZBEGZQKWGOHAIM-YZGWKJHDSA-N. The full InChI is InChI=1S/C21H23NO5/c1-25-18(23)13-17-19(21(24)26-2)22(14-15-9-5-3-6-10-15)27-20(17)16-11-7-4-8-12-16/h3-12,17,19-20H,13-14H2,1-2H3/t17-,19+,20-/m1/s1.
What are the key properties of methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate?
methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate has a molecular weight of 369.42 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3S,4R,5S)-2-benzyl-4-(2-methoxy-2-oxoethyl)-5-phenyl-1,2-oxazolidine-3-carboxylate is sourced from PubChem (CID 15330933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).