4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid

C18H24FNO5 — CID 58631050

IUPAC4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyNOVRNTDJJAJFHX-ZIAGYGMSSA-N
MW353.39 g/mol
LogP3.77
Rot. Bonds3

About 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid

4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid (PubChem CID 58631050) has the molecular formula C18H24FNO5 and a molecular weight of 353.39 g/mol. Its IUPAC name is 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid.

Molecular Properties

Compound Name4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
PubChem CID58631050
Molecular FormulaC18H24FNO5
Molecular Weight353.39 g/mol
Exact Mass353.16
IUPAC Name4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C(=O)O)cc2)OC1(C)C
InChIInChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22)/t13-,14-/m1/s1
InChIKeyNOVRNTDJJAJFHX-ZIAGYGMSSA-N
XLogP3.77
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.39
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The IUPAC name of 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid (CID 58631050) is 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid.
What is the SMILES notation for 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The canonical SMILES for 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(C(=O)O)cc2)OC1(C)C.
What is the InChIKey of 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
The InChIKey is NOVRNTDJJAJFHX-ZIAGYGMSSA-N. The full InChI is InChI=1S/C18H24FNO5/c1-17(2,3)25-16(23)20-13(10-19)14(24-18(20,4)5)11-6-8-12(9-7-11)15(21)22/h6-9,13-14H,10H2,1-5H3,(H,21,22)/t13-,14-/m1/s1.
What are the key properties of 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid?
4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid has a molecular weight of 353.39 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]benzoic acid is sourced from PubChem (CID 58631050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).