(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

C13H17ClFN3O3 — CID 90414056

IUPAC(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](OC(C)(C)C)[C@H]1COC(=O)N1c1nc(Cl)ncc1F
InChIInChI=1S/C13H17ClFN3O3/c1-7(21-13(2,3)4)9-6-20-12(19)18(9)10-8(15)5-16-11(14)17-10/h5,7,9H,6H2,1-4H3/t7-,9-/m1/s1
InChIKeyPEJOGOSDODOZCT-VXNVDRBHSA-N
MW317.75 g/mol
LogP2.80
Rot. Bonds3

About (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one

(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (PubChem CID 90414056) has the molecular formula C13H17ClFN3O3 and a molecular weight of 317.75 g/mol. Its IUPAC name is (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
PubChem CID90414056
Molecular FormulaC13H17ClFN3O3
Molecular Weight317.75 g/mol
Exact Mass317.09
IUPAC Name(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one
SMILESC[C@@H](OC(C)(C)C)[C@H]1COC(=O)N1c1nc(Cl)ncc1F
InChIInChI=1S/C13H17ClFN3O3/c1-7(21-13(2,3)4)9-6-20-12(19)18(9)10-8(15)5-16-11(14)17-10/h5,7,9H,6H2,1-4H3/t7-,9-/m1/s1
InChIKeyPEJOGOSDODOZCT-VXNVDRBHSA-N
XLogP2.80
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.75
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The IUPAC name of (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one (CID 90414056) is (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The canonical SMILES for (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is C[C@@H](OC(C)(C)C)[C@H]1COC(=O)N1c1nc(Cl)ncc1F.
What is the InChIKey of (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
The InChIKey is PEJOGOSDODOZCT-VXNVDRBHSA-N. The full InChI is InChI=1S/C13H17ClFN3O3/c1-7(21-13(2,3)4)9-6-20-12(19)18(9)10-8(15)5-16-11(14)17-10/h5,7,9H,6H2,1-4H3/t7-,9-/m1/s1.
What are the key properties of (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one?
(4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one has a molecular weight of 317.75 g/mol, XLogP of 2.80, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(2-chloro-5-fluoropyrimidin-4-yl)-4-[(1R)-1-[(2-methylpropan-2-yl)oxy]ethyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 90414056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).