(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

C21H22BrNO4 — CID 58354357

IUPAC(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(Br)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-14(26-13-15-9-11-17(22)12-10-15)19(24)23-18(16-7-5-4-6-8-16)21(2,3)27-20(23)25/h4-12,14,18H,13H2,1-3H3/t14-,18-/m0/s1
InChIKeySNAWEXZAVFDDMS-KSSFIOAISA-N
MW432.31 g/mol
LogP4.85
Rot. Bonds5

About (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one

(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (PubChem CID 58354357) has the molecular formula C21H22BrNO4 and a molecular weight of 432.31 g/mol. Its IUPAC name is (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
PubChem CID58354357
Molecular FormulaC21H22BrNO4
Molecular Weight432.31 g/mol
Exact Mass431.07
IUPAC Name(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
SMILESC[C@H](OCc1ccc(Br)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1
InChIInChI=1S/C21H22BrNO4/c1-14(26-13-15-9-11-17(22)12-10-15)19(24)23-18(16-7-5-4-6-8-16)21(2,3)27-20(23)25/h4-12,14,18H,13H2,1-3H3/t14-,18-/m0/s1
InChIKeySNAWEXZAVFDDMS-KSSFIOAISA-N
XLogP4.85
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.31
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(4-bromophenyl)methoxy]-1-phenylpropan-1-one
CID 82826900
(4S)-3-[(2S,3R)-3-hydroxy-2-methyl-3-(1,2-oxazol-5-yl)-2-[(4-phenylphenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 58354377
methyl (2R)-2-[(4-bromophenyl)methoxy]propanoate
CID 103338168
(4S)-3-[(2S,3S)-2-[[4-(4-fluorophenyl)phenyl]methoxy]-3-hydroxy-2-methyl-3-(5-methylsulfanyl-1,2-oxazol-3-yl)propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one
CID 58354291
(4S)-4-benzyl-5,5-dimethyl-3-[(2S)-2-methyl-3-phenylpropanoyl]-1,3-oxazolidin-2-one
CID 10937055
(4R)-3-[(2R)-3-(benzylamino)-2-phenylpropanoyl]-5,5-dimethyl-4-propan-2-yl-1,3-oxazolidin-2-one
CID 73212174
2-phenylmethoxy-1-pyrrolidin-1-ylpropan-1-one
CID 14373623
trans-(2R,4R)-3-[(4-bromophenyl)methoxycarbonyl]-2,4-diphenylcyclobutane-1-carboxylic acid
CID 156666228
(2R)-1-morpholin-4-yl-2-phenylmethoxypropan-1-one
CID 165346158
(4R)-3-[(Z,2R)-4-methoxy-2-methylbut-3-enoyl]-4,5,5-triphenyl-1,3-oxazolidin-2-one
CID 132557266
1-(4-hydroxypiperidin-1-yl)-2-phenylmethoxypropan-1-one
CID 43427969
(2R)-2-[(4-phenylphenyl)methoxy]propanoic acid
CID 104875216

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one (CID 58354357) is (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is C[C@H](OCc1ccc(Br)cc1)C(=O)N1C(=O)OC(C)(C)[C@@H]1c1ccccc1.
What is the InChIKey of (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
The InChIKey is SNAWEXZAVFDDMS-KSSFIOAISA-N. The full InChI is InChI=1S/C21H22BrNO4/c1-14(26-13-15-9-11-17(22)12-10-15)19(24)23-18(16-7-5-4-6-8-16)21(2,3)27-20(23)25/h4-12,14,18H,13H2,1-3H3/t14-,18-/m0/s1.
What are the key properties of (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one?
(4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one has a molecular weight of 432.31 g/mol, XLogP of 4.85, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2S)-2-[(4-bromophenyl)methoxy]propanoyl]-5,5-dimethyl-4-phenyl-1,3-oxazolidin-2-one is sourced from PubChem (CID 58354357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).