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

C23H27FN2O5 — CID 86695462

IUPAC5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(C(=O)O)nc3)cc2)OC1(C)C
InChIInChI=1S/C23H27FN2O5/c1-22(2,3)31-21(29)26-18(12-24)19(30-23(26,4)5)15-8-6-14(7-9-15)16-10-11-17(20(27)28)25-13-16/h6-11,13,18-19H,12H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
InChIKeyFSKHQNCPNYBURD-RTBURBONSA-N
MW430.48 g/mol
LogP4.83
Rot. Bonds4

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

5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid (PubChem CID 86695462) has the molecular formula C23H27FN2O5 and a molecular weight of 430.48 g/mol. Its IUPAC name is 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
PubChem CID86695462
Molecular FormulaC23H27FN2O5
Molecular Weight430.48 g/mol
Exact Mass430.19
IUPAC Name5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid
SMILESCC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(C(=O)O)nc3)cc2)OC1(C)C
InChIInChI=1S/C23H27FN2O5/c1-22(2,3)31-21(29)26-18(12-24)19(30-23(26,4)5)15-8-6-14(7-9-15)16-10-11-17(20(27)28)25-13-16/h6-11,13,18-19H,12H2,1-5H3,(H,27,28)/t18-,19-/m1/s1
InChIKeyFSKHQNCPNYBURD-RTBURBONSA-N
XLogP4.83
TPSA88.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.48
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid (CID 86695462) is 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid is CC(C)(C)OC(=O)N1[C@H](CF)[C@@H](c2ccc(-c3ccc(C(=O)O)nc3)cc2)OC1(C)C.
What is the InChIKey of 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?
The InChIKey is FSKHQNCPNYBURD-RTBURBONSA-N. The full InChI is InChI=1S/C23H27FN2O5/c1-22(2,3)31-21(29)26-18(12-24)19(30-23(26,4)5)15-8-6-14(7-9-15)16-10-11-17(20(27)28)25-13-16/h6-11,13,18-19H,12H2,1-5H3,(H,27,28)/t18-,19-/m1/s1.
What are the key properties of 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid?
5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid has a molecular weight of 430.48 g/mol, XLogP of 4.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[4-[(4S,5R)-4-(fluoromethyl)-2,2-dimethyl-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-oxazolidin-5-yl]phenyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 86695462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).