methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate

C24H25N3O4 — CID 102253531

IUPACmethyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)c3nccn3C)[C@@H](C)ON2Cc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-16-20(22(28)23-25-13-14-26(23)2)21(18-9-11-19(12-10-18)24(29)30-3)27(31-16)15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3/t16-,20-,21+/m1/s1
InChIKeySKLZHHRLERIMGN-HBGVWJBISA-N
MW419.48 g/mol
LogP3.58
Rot. Bonds6

About methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate

methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate (PubChem CID 102253531) has the molecular formula C24H25N3O4 and a molecular weight of 419.48 g/mol. Its IUPAC name is methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate
PubChem CID102253531
Molecular FormulaC24H25N3O4
Molecular Weight419.48 g/mol
Exact Mass419.18
IUPAC Namemethyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate
SMILESCOC(=O)c1ccc([C@H]2[C@H](C(=O)c3nccn3C)[C@@H](C)ON2Cc2ccccc2)cc1
InChIInChI=1S/C24H25N3O4/c1-16-20(22(28)23-25-13-14-26(23)2)21(18-9-11-19(12-10-18)24(29)30-3)27(31-16)15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3/t16-,20-,21+/m1/s1
InChIKeySKLZHHRLERIMGN-HBGVWJBISA-N
XLogP3.58
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.48
LogP ≤ 53.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate?
The IUPAC name of methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate (CID 102253531) is methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate.
What is the SMILES notation for methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate?
The canonical SMILES for methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate is COC(=O)c1ccc([C@H]2[C@H](C(=O)c3nccn3C)[C@@H](C)ON2Cc2ccccc2)cc1.
What is the InChIKey of methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate?
The InChIKey is SKLZHHRLERIMGN-HBGVWJBISA-N. The full InChI is InChI=1S/C24H25N3O4/c1-16-20(22(28)23-25-13-14-26(23)2)21(18-9-11-19(12-10-18)24(29)30-3)27(31-16)15-17-7-5-4-6-8-17/h4-14,16,20-21H,15H2,1-3H3/t16-,20-,21+/m1/s1.
What are the key properties of methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate?
methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate has a molecular weight of 419.48 g/mol, XLogP of 3.58, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(3R,4S,5R)-2-benzyl-5-methyl-4-(1-methylimidazole-2-carbonyl)-1,2-oxazolidin-3-yl]benzoate is sourced from PubChem (CID 102253531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).