5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid

C19H25F2NO5 — CID 86336931

IUPAC5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid
SMILESC[C@@H]1CN(c2c(C3OCC(C)(C)CO3)cc(C(=O)O)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H25F2NO5/c1-10-6-22(7-11(2)27-10)16-13(18-25-8-19(3,4)9-26-18)5-12(17(23)24)14(20)15(16)21/h5,10-11,18H,6-9H2,1-4H3,(H,23,24)/t10-,11+
InChIKeyISCSOWHGTIRHAD-PHIMTYICSA-N
MW385.41 g/mol
LogP3.35
Rot. Bonds3

About 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid

5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid (PubChem CID 86336931) has the molecular formula C19H25F2NO5 and a molecular weight of 385.41 g/mol. Its IUPAC name is 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid.

Molecular Properties

Compound Name5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid
PubChem CID86336931
Molecular FormulaC19H25F2NO5
Molecular Weight385.41 g/mol
Exact Mass385.17
IUPAC Name5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid
SMILESC[C@@H]1CN(c2c(C3OCC(C)(C)CO3)cc(C(=O)O)c(F)c2F)C[C@H](C)O1
InChIInChI=1S/C19H25F2NO5/c1-10-6-22(7-11(2)27-10)16-13(18-25-8-19(3,4)9-26-18)5-12(17(23)24)14(20)15(16)21/h5,10-11,18H,6-9H2,1-4H3,(H,23,24)/t10-,11+
InChIKeyISCSOWHGTIRHAD-PHIMTYICSA-N
XLogP3.35
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-2,3,5-trifluorobenzoic acid
CID 98041521
(2R)-4-[6-(5,5-dimethyl-1,3-dioxan-2-yl)-2,3-difluoro-4-(3-methyl-1,2-oxazol-5-yl)phenyl]-2-methylmorpholine
CID 144598580
3-[6-[(2R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one;fluoromethane
CID 144673365
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one
CID 90316778
3-[6-[(2R,6R)-2,6-dimethylmorpholin-4-yl]-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-1,3-oxazolidin-2-one;ethene
CID 144673386
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)phenyl]propanoic acid
CID 91527245
5-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2-nitrobenzoic acid
CID 26598019
4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-(hydroxymethyl)-6-sulfanylbenzoic acid
CID 87764400
2-[(2,6-dimethylmorpholine-4-carbonyl)amino]-4-fluorobenzoic acid
CID 61186692
(2S)-6-(2,6-dimethylmorpholin-4-yl)-7-fluoro-2-methyl-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylic acid
CID 86573517
3-[4-(2,6-dimethylmorpholin-4-yl)-2,3-difluoro-5-formylphenyl]propanoic acid
CID 91525109
3-[6-(2,6-dimethylmorpholin-4-yl)-5-(1,3-dioxolan-2-yl)-7-fluoro-1,2-benzoxazol-3-yl]-5-ethyl-1,3-oxazolidin-2-one
CID 123416561

Frequently Asked Questions

What is the IUPAC name of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid?
The IUPAC name of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid (CID 86336931) is 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid.
What is the SMILES notation for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid?
The canonical SMILES for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid is C[C@@H]1CN(c2c(C3OCC(C)(C)CO3)cc(C(=O)O)c(F)c2F)C[C@H](C)O1.
What is the InChIKey of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid?
The InChIKey is ISCSOWHGTIRHAD-PHIMTYICSA-N. The full InChI is InChI=1S/C19H25F2NO5/c1-10-6-22(7-11(2)27-10)16-13(18-25-8-19(3,4)9-26-18)5-12(17(23)24)14(20)15(16)21/h5,10-11,18H,6-9H2,1-4H3,(H,23,24)/t10-,11+.
What are the key properties of 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid?
5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid has a molecular weight of 385.41 g/mol, XLogP of 3.35, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5,5-dimethyl-1,3-dioxan-2-yl)-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-2,3-difluorobenzoic acid is sourced from PubChem (CID 86336931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).