(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid

C11H10Br3NO3 — CID 141311419

IUPAC(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1OC(C(Br)(Br)Br)N[C@H]1c1ccccc1
InChIInChI=1S/C11H10Br3NO3/c12-11(13,14)10-15-7(8(18-10)9(16)17)6-4-2-1-3-5-6/h1-5,7-8,10,15H,(H,16,17)/t7-,8+,10?/m0/s1
InChIKeyXDWPLPSEIYVHFO-VLCSVPMDSA-N
MW443.92 g/mol
LogP2.97
Rot. Bonds2

About (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid

(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid (PubChem CID 141311419) has the molecular formula C11H10Br3NO3 and a molecular weight of 443.92 g/mol. Its IUPAC name is (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid.

Molecular Properties

Compound Name(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid
PubChem CID141311419
Molecular FormulaC11H10Br3NO3
Molecular Weight443.92 g/mol
Exact Mass440.82
IUPAC Name(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid
SMILESO=C(O)[C@@H]1OC(C(Br)(Br)Br)N[C@H]1c1ccccc1
InChIInChI=1S/C11H10Br3NO3/c12-11(13,14)10-15-7(8(18-10)9(16)17)6-4-2-1-3-5-6/h1-5,7-8,10,15H,(H,16,17)/t7-,8+,10?/m0/s1
InChIKeyXDWPLPSEIYVHFO-VLCSVPMDSA-N
XLogP2.97
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.92
LogP ≤ 52.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(4S,5R)-3-(tert-Butoxycarbonyl)-2,2-dimethyl-4-phenyl-1,3-oxazolidine-5-carboxylic acid
CID 10969286
Methyl (alphaR,betaS)-beta-(((1,1-dimethylethoxy)carbonyl)amino)-alpha-hydroxybenzenepropanoate
CID 11140973
(4S,5S)-4-benzyl-2-oxo-1,3-oxazolidine-5-carboxylic acid
CID 14558093
methyl (2R,3S)-3-(ethoxycarbonylamino)-2-hydroxy-3-phenylpropanoate
CID 9881808
N-(t-Boc)-3-phenyl Isoserine Ethyl Ester
CID 10924911
Isopropyl (2R,3S)-3-Acetamido-2-hydroxy-3-phenylpropanoate
CID 10956433
(4S,5R)-4-benzyl-2-oxo-5-oxazolidinecarboxylic acid
CID 11401767
Methyl 2-oxo-4-phenyl-1,3-oxazolidine-5-carboxylate
CID 20653247
[2r,3s]-N-carboxy-3-phenylisoserine
CID 21026338
ethyl (2R,3R)-3-{[(tert-butoxy)carbonyl]amino}-2-hydroxy-3-phenylpropanoate
CID 29974714
2-Oxo-4-phenyl-oxazolidine-5-carboxylic acid methyl ester
CID 51033265
Methyl 4-(3,4-difluorophenyl)-2-oxo-1,3-oxazolidine-5-carboxylate
CID 20668604

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid?
The IUPAC name of (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid (CID 141311419) is (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid.
What is the SMILES notation for (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid?
The canonical SMILES for (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid is O=C(O)[C@@H]1OC(C(Br)(Br)Br)N[C@H]1c1ccccc1.
What is the InChIKey of (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid?
The InChIKey is XDWPLPSEIYVHFO-VLCSVPMDSA-N. The full InChI is InChI=1S/C11H10Br3NO3/c12-11(13,14)10-15-7(8(18-10)9(16)17)6-4-2-1-3-5-6/h1-5,7-8,10,15H,(H,16,17)/t7-,8+,10?/m0/s1.
What are the key properties of (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid?
(4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid has a molecular weight of 443.92 g/mol, XLogP of 2.97, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5R)-4-phenyl-2-(tribromomethyl)-1,3-oxazolidine-5-carboxylic acid is sourced from PubChem (CID 141311419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).