[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate

C25H24N2O5 — CID 10765176

IUPAC[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate
SMILESCOc1ccc([C@H]2C[C@](OC(=O)c3ccc(N)cc3)(C(C)=O)ON2c2ccccc2)cc1
InChIInChI=1S/C25H24N2O5/c1-17(28)25(31-24(29)19-8-12-20(26)13-9-19)16-23(18-10-14-22(30-2)15-11-18)27(32-25)21-6-4-3-5-7-21/h3-15,23H,16,26H2,1-2H3/t23-,25-/m1/s1
InChIKeyWFQQLNLHSXNSAP-ILBGXUMGSA-N
MW432.48 g/mol
LogP4.30
Rot. Bonds6

About [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate

[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate (PubChem CID 10765176) has the molecular formula C25H24N2O5 and a molecular weight of 432.48 g/mol. Its IUPAC name is [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate.

Molecular Properties

Compound Name[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate
PubChem CID10765176
Molecular FormulaC25H24N2O5
Molecular Weight432.48 g/mol
Exact Mass432.17
IUPAC Name[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate
SMILESCOc1ccc([C@H]2C[C@](OC(=O)c3ccc(N)cc3)(C(C)=O)ON2c2ccccc2)cc1
InChIInChI=1S/C25H24N2O5/c1-17(28)25(31-24(29)19-8-12-20(26)13-9-19)16-23(18-10-14-22(30-2)15-11-18)27(32-25)21-6-4-3-5-7-21/h3-15,23H,16,26H2,1-2H3/t23-,25-/m1/s1
InChIKeyWFQQLNLHSXNSAP-ILBGXUMGSA-N
XLogP4.30
TPSA91.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[(3R,5S)-5-acetyl-3-(4-methylphenyl)-2-phenyl-1,2-oxazolidin-5-yl] acetate
CID 102000998
1-[(3R,5R)-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl]ethanone
CID 10732763
[1-(4-methoxyphenyl)-3-methyl-2-oxopyrrolidin-3-yl] benzoate
CID 130404562
3-(4-methoxyphenyl)-2-phenyl-3,4-dihydropyrazol-5-amine
CID 133180239
1-(4-aminophenyl)-3-(4-methoxyphenyl)-2,3-dihydroindene-1-carboxylic acid
CID 174272459
anisole;methyl 4-methoxybenzoate
CID 158093995
benzyl (2R,5R)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084081
(4-butyl-3,5-dioxo-1,2-diphenylpyrazolidin-4-yl)methyl 4-methoxybenzoate
CID 2825986
benzyl (2R,5S)-2-(4-methoxyphenyl)-5-(2-oxopropyl)pyrrolidine-1-carboxylate
CID 102084082
3-(4-methoxyphenyl)-2-phenyl-5-(trifluoromethylsulfanyl)-1,2-oxazolidine
CID 162534654
ethyl 4-[(3S,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 6551780
ethyl 4-[(3R,3aS,6aS)-2-(4-chlorophenyl)-3-(4-methoxyphenyl)-4,6-dioxo-3a,6a-dihydro-3H-pyrrolo[3,4-d][1,2]oxazol-5-yl]benzoate
CID 51579692

Frequently Asked Questions

What is the IUPAC name of [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate?
The IUPAC name of [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate (CID 10765176) is [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate.
What is the SMILES notation for [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate?
The canonical SMILES for [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate is COc1ccc([C@H]2C[C@](OC(=O)c3ccc(N)cc3)(C(C)=O)ON2c2ccccc2)cc1.
What is the InChIKey of [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate?
The InChIKey is WFQQLNLHSXNSAP-ILBGXUMGSA-N. The full InChI is InChI=1S/C25H24N2O5/c1-17(28)25(31-24(29)19-8-12-20(26)13-9-19)16-23(18-10-14-22(30-2)15-11-18)27(32-25)21-6-4-3-5-7-21/h3-15,23H,16,26H2,1-2H3/t23-,25-/m1/s1.
What are the key properties of [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate?
[(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate has a molecular weight of 432.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R,5R)-5-acetyl-3-(4-methoxyphenyl)-2-phenyl-1,2-oxazolidin-5-yl] 4-aminobenzoate is sourced from PubChem (CID 10765176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).