(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

C16H20BrNO4 — CID 11245657

IUPAC(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@H](c1ccccc1)[C@@H](Br)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H20BrNO4/c1-10(2)12-9-22-16(20)18(12)15(19)13(17)14(21-3)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyIBQPCIYHBFENBG-MGPQQGTHSA-N
MW370.24 g/mol
LogP3.14
Rot. Bonds5

About (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one

(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (PubChem CID 11245657) has the molecular formula C16H20BrNO4 and a molecular weight of 370.24 g/mol. Its IUPAC name is (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
PubChem CID11245657
Molecular FormulaC16H20BrNO4
Molecular Weight370.24 g/mol
Exact Mass369.06
IUPAC Name(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
SMILESCO[C@H](c1ccccc1)[C@@H](Br)C(=O)N1C(=O)OC[C@@H]1C(C)C
InChIInChI=1S/C16H20BrNO4/c1-10(2)12-9-22-16(20)18(12)15(19)13(17)14(21-3)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t12-,13-,14-/m1/s1
InChIKeyIBQPCIYHBFENBG-MGPQQGTHSA-N
XLogP3.14
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.24
LogP ≤ 53.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(4R,5S)-3-butanoyl-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 11118383
(4S,5R)-3-[(2S)-2-fluoro-3-methylbutanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 10826523
(4S)-3-[(2R)-4-(2,4-difluorophenyl)-2-(phenylmethoxymethyl)pent-4-enoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 15238249
(4S,5R)-3-[(2S)-2-fluorohexanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135055248
(4S,5R)-3-[(2S)-2-fluoro-3-phenylpropanoyl]-4-methyl-5-phenyl-1,3-oxazolidin-2-one
CID 135056188
(4S)-3-[(3R)-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 10731230
(4S)-3-[(2R,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 12194640
(4S)-3-[(2S,3R)-2-bromo-3-hydroxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one
CID 14527941
tert-Butyl (4S,5R)-4-formyl-2,2-dimethyl-5-phenyloxazolidine-3-carboxylate
CID 9972368
(4S,5R)-3-(Bromoacetyl)-4-methyl-5-phenyloxazolidin-2-one
CID 10379906
(4R,5S)-3-hexanoyl-4-methyl-5-phenyloxazolidin-2-one
CID 10858719
(4R,5S)-4-methyl-3-pent-4-enoyl-5-phenyl-1,3-oxazolidin-2-one
CID 10923238

Frequently Asked Questions

What is the IUPAC name of (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The IUPAC name of (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one (CID 11245657) is (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one.
What is the SMILES notation for (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The canonical SMILES for (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is CO[C@H](c1ccccc1)[C@@H](Br)C(=O)N1C(=O)OC[C@@H]1C(C)C.
What is the InChIKey of (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
The InChIKey is IBQPCIYHBFENBG-MGPQQGTHSA-N. The full InChI is InChI=1S/C16H20BrNO4/c1-10(2)12-9-22-16(20)18(12)15(19)13(17)14(21-3)11-7-5-4-6-8-11/h4-8,10,12-14H,9H2,1-3H3/t12-,13-,14-/m1/s1.
What are the key properties of (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one?
(4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one has a molecular weight of 370.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3-[(2R,3R)-2-bromo-3-methoxy-3-phenylpropanoyl]-4-propan-2-yl-1,3-oxazolidin-2-one is sourced from PubChem (CID 11245657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).