2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid

C16H19F2NO4 — CID 66973537

IUPAC2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)OC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-12(14(20)21)19-13(8-23-16(2,3)15(19)22)9-5-10(17)7-11(18)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyQTYUEMPCICRSER-ABLWVSNPSA-N
MW327.33 g/mol
LogP2.51
Rot. Bonds4

About 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid

2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid (PubChem CID 66973537) has the molecular formula C16H19F2NO4 and a molecular weight of 327.33 g/mol. Its IUPAC name is 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid.

Molecular Properties

Compound Name2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid
PubChem CID66973537
Molecular FormulaC16H19F2NO4
Molecular Weight327.33 g/mol
Exact Mass327.13
IUPAC Name2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid
SMILESCCC(C(=O)O)N1C(=O)C(C)(C)OC[C@H]1c1cc(F)cc(F)c1
InChIInChI=1S/C16H19F2NO4/c1-4-12(14(20)21)19-13(8-23-16(2,3)15(19)22)9-5-10(17)7-11(18)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,20,21)/t12?,13-/m0/s1
InChIKeyQTYUEMPCICRSER-ABLWVSNPSA-N
XLogP2.51
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.33
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid?
The IUPAC name of 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid (CID 66973537) is 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid.
What is the SMILES notation for 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid?
The canonical SMILES for 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid is CCC(C(=O)O)N1C(=O)C(C)(C)OC[C@H]1c1cc(F)cc(F)c1.
What is the InChIKey of 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid?
The InChIKey is QTYUEMPCICRSER-ABLWVSNPSA-N. The full InChI is InChI=1S/C16H19F2NO4/c1-4-12(14(20)21)19-13(8-23-16(2,3)15(19)22)9-5-10(17)7-11(18)6-9/h5-7,12-13H,4,8H2,1-3H3,(H,20,21)/t12?,13-/m0/s1.
What are the key properties of 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid?
2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid has a molecular weight of 327.33 g/mol, XLogP of 2.51, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5R)-5-(3,5-difluorophenyl)-2,2-dimethyl-3-oxomorpholin-4-yl]butanoic acid is sourced from PubChem (CID 66973537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).