4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid

C14H17NO4 — CID 93051084

IUPAC4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)C[C@H](C)O1
InChIInChI=1S/C14H17NO4/c1-9-7-15(8-10(2)19-9)13(16)11-3-5-12(6-4-11)14(17)18/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyDBDUOILCZAKCJX-UWVGGRQHSA-N
MW263.29 g/mol
LogP1.63
Rot. Bonds2

About 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid

4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid (PubChem CID 93051084) has the molecular formula C14H17NO4 and a molecular weight of 263.29 g/mol. Its IUPAC name is 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
PubChem CID93051084
Molecular FormulaC14H17NO4
Molecular Weight263.29 g/mol
Exact Mass263.12
IUPAC Name4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
SMILESC[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)C[C@H](C)O1
InChIInChI=1S/C14H17NO4/c1-9-7-15(8-10(2)19-9)13(16)11-3-5-12(6-4-11)14(17)18/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1
InChIKeyDBDUOILCZAKCJX-UWVGGRQHSA-N
XLogP1.63
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.29
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-phenylphenyl)methanone
CID 7316313
(2,6-dimethylmorpholin-4-yl)-(4-phenylphenyl)methanone
CID 3118736
(2,6-dimethylmorpholin-4-yl)-(4-iodophenyl)methanone
CID 2961375
4-[[4-(2,6-dimethylmorpholine-4-carbonyl)anilino]methyl]benzoic acid
CID 122033835
[(2R,6S)-2,6-dimethylmorpholin-4-yl]-[4-(2,5-dimethylpyrrol-1-yl)phenyl]methanone
CID 34280429
(2,6-dimethylmorpholin-4-yl)-[4-(ethylamino)phenyl]methanone
CID 62170652
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]urea
CID 42915501
(3-chloro-4-methylphenyl)-(2,6-dimethylmorpholin-4-yl)methanone
CID 143211757
[(2R,6R)-2,6-dimethylmorpholin-4-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 2330606
(2,6-dimethylmorpholin-4-yl)-(furan-3-yl)methanone
CID 42922601

Frequently Asked Questions

What is the IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid?
The IUPAC name of 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid (CID 93051084) is 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid?
The canonical SMILES for 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid is C[C@H]1CN(C(=O)c2ccc(C(=O)O)cc2)C[C@H](C)O1.
What is the InChIKey of 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid?
The InChIKey is DBDUOILCZAKCJX-UWVGGRQHSA-N. The full InChI is InChI=1S/C14H17NO4/c1-9-7-15(8-10(2)19-9)13(16)11-3-5-12(6-4-11)14(17)18/h3-6,9-10H,7-8H2,1-2H3,(H,17,18)/t9-,10-/m0/s1.
What are the key properties of 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid?
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid has a molecular weight of 263.29 g/mol, XLogP of 1.63, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid is sourced from PubChem (CID 93051084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).