methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate

C21H24BrNO4 — CID 10938978

IUPACmethyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@H](CBr)ON1Cc1ccccc1
InChIInChI=1S/C21H24BrNO4/c1-25-20(24)12-18-21(26-15-17-10-6-3-7-11-17)19(13-22)27-23(18)14-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeyMPEFUNOKGJBUMA-ZJOUEHCJSA-N
MW434.33 g/mol
LogP3.71
Rot. Bonds8

About methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate

methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate (PubChem CID 10938978) has the molecular formula C21H24BrNO4 and a molecular weight of 434.33 g/mol. Its IUPAC name is methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate.

Molecular Properties

Compound Namemethyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
PubChem CID10938978
Molecular FormulaC21H24BrNO4
Molecular Weight434.33 g/mol
Exact Mass433.09
IUPAC Namemethyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate
SMILESCOC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@H](CBr)ON1Cc1ccccc1
InChIInChI=1S/C21H24BrNO4/c1-25-20(24)12-18-21(26-15-17-10-6-3-7-11-17)19(13-22)27-23(18)14-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18-,19-,21-/m0/s1
InChIKeyMPEFUNOKGJBUMA-ZJOUEHCJSA-N
XLogP3.71
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.33
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate with MolForge

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Related Compounds

(3aR,4R,5S,7R)-5,7-dimethyl-4-phenylmethoxy-3a,4,5,7-tetrahydro-3H-[1,2]oxazolo[2,3-c][1,3]oxazin-2-one
CID 12033959
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
diethyl (3R)-2-benzyl-3-[(1R)-2-fluoro-1-phenylmethoxyethyl]-3H-1,2-oxazole-4,5-dicarboxylate
CID 100975170
(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
methyl 2-[(3R,4R,5R)-4-acetyloxy-1-benzyl-5-phenylmethoxypiperidin-3-yl]acetate
CID 123795972
(3S)-2-benzyl-3-[(1R)-1-phenylmethoxyprop-2-enyl]-1,2-oxazolidin-5-one
CID 10892656
2-[(3S,4R,5S)-2-benzyl-5-methyl-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetaldehyde
CID 10958334
2-[(2S,3S,4R)-1-benzyl-3,4-diethoxypyrrolidin-2-yl]ethyl benzoate
CID 11003832

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The IUPAC name of methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate (CID 10938978) is methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate.
What is the SMILES notation for methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The canonical SMILES for methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate is COC(=O)C[C@H]1[C@H](OCc2ccccc2)[C@H](CBr)ON1Cc1ccccc1.
What is the InChIKey of methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
The InChIKey is MPEFUNOKGJBUMA-ZJOUEHCJSA-N. The full InChI is InChI=1S/C21H24BrNO4/c1-25-20(24)12-18-21(26-15-17-10-6-3-7-11-17)19(13-22)27-23(18)14-16-8-4-2-5-9-16/h2-11,18-19,21H,12-15H2,1H3/t18-,19-,21-/m0/s1.
What are the key properties of methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate?
methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate has a molecular weight of 434.33 g/mol, XLogP of 3.71, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3S,4S,5R)-2-benzyl-5-(bromomethyl)-4-phenylmethoxy-1,2-oxazolidin-3-yl]acetate is sourced from PubChem (CID 10938978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).