(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

C16H20BrF2NO4 — CID 69207168

IUPAC(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](CC(Br)CO)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C16H20BrF2NO4/c1-16(2)20(15(22)23)13(14(24-16)6-10(17)8-21)5-9-3-11(18)7-12(19)4-9/h3-4,7,10,13-14,21H,5-6,8H2,1-2H3,(H,22,23)/t10?,13-,14-/m0/s1
InChIKeyKEYWUFYVKVIDFZ-RYQGGHCKSA-N
MW408.24 g/mol
LogP3.14
Rot. Bonds5

About (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid

(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (PubChem CID 69207168) has the molecular formula C16H20BrF2NO4 and a molecular weight of 408.24 g/mol. Its IUPAC name is (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.

Molecular Properties

Compound Name(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
PubChem CID69207168
Molecular FormulaC16H20BrF2NO4
Molecular Weight408.24 g/mol
Exact Mass407.05
IUPAC Name(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid
SMILESCC1(C)O[C@@H](CC(Br)CO)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O
InChIInChI=1S/C16H20BrF2NO4/c1-16(2)20(15(22)23)13(14(24-16)6-10(17)8-21)5-9-3-11(18)7-12(19)4-9/h3-4,7,10,13-14,21H,5-6,8H2,1-2H3,(H,22,23)/t10?,13-,14-/m0/s1
InChIKeyKEYWUFYVKVIDFZ-RYQGGHCKSA-N
XLogP3.14
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.24
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The IUPAC name of (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid (CID 69207168) is (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid.
What is the SMILES notation for (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The canonical SMILES for (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is CC1(C)O[C@@H](CC(Br)CO)[C@H](Cc2cc(F)cc(F)c2)N1C(=O)O.
What is the InChIKey of (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
The InChIKey is KEYWUFYVKVIDFZ-RYQGGHCKSA-N. The full InChI is InChI=1S/C16H20BrF2NO4/c1-16(2)20(15(22)23)13(14(24-16)6-10(17)8-21)5-9-3-11(18)7-12(19)4-9/h3-4,7,10,13-14,21H,5-6,8H2,1-2H3,(H,22,23)/t10?,13-,14-/m0/s1.
What are the key properties of (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid?
(4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid has a molecular weight of 408.24 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4S,5S)-5-(2-bromo-3-hydroxypropyl)-4-[(3,5-difluorophenyl)methyl]-2,2-dimethyl-1,3-oxazolidine-3-carboxylic acid is sourced from PubChem (CID 69207168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).