4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid

C13H17NO3 — CID 117008757

IUPAC4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
SMILESCc1cccc(C)c1N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-10(2)12(9)14-6-7-17-11(8-14)13(15)16/h3-5,11H,6-8H2,1-2H3,(H,15,16)
InChIKeyQNADQLAGVGNEGS-UHFFFAOYSA-N
MW235.28 g/mol
LogP1.59
Rot. Bonds2

About 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid

4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid (PubChem CID 117008757) has the molecular formula C13H17NO3 and a molecular weight of 235.28 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
PubChem CID117008757
Molecular FormulaC13H17NO3
Molecular Weight235.28 g/mol
Exact Mass235.12
IUPAC Name4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid
SMILESCc1cccc(C)c1N1CCOC(C(=O)O)C1
InChIInChI=1S/C13H17NO3/c1-9-4-3-5-10(2)12(9)14-6-7-17-11(8-14)13(15)16/h3-5,11H,6-8H2,1-2H3,(H,15,16)
InChIKeyQNADQLAGVGNEGS-UHFFFAOYSA-N
XLogP1.59
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.28
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2,6-dimethylbenzoyl)morpholine-2-carboxylic acid
CID 103925683
(2R)-4-phenylmorpholine-2-carboxylic acid
CID 95804269
4-(3-chloro-2-methylphenyl)morpholine-2-carboxylic acid
CID 117008772
methyl 4-(2-methyl-6-nitrophenyl)morpholine-2-carboxylate
CID 78926201
(2S)-4-(3-fluorophenyl)morpholine-2-carboxylic acid
CID 95804351
4,5-dimethyl-2,3-dihydro-1,4-benzoxazine-2-carboxylic acid
CID 84620861
4-[(6-methoxy-2-pyridinyl)methyl]morpholine-2-carboxylic acid
CID 63985912
(2S)-4-[2-(4-methyl-1H-indol-3-yl)acetyl]morpholine-2-carboxylic acid
CID 124697408
4-(4-cyano-2,6-difluorophenyl)morpholine-2-carboxylic acid
CID 81293789
3-methyl-2-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)benzoic acid
CID 107112275
4-(3-chloro-2-nitrophenyl)morpholine-2-carboxylic acid
CID 104835149
(2S)-4-[(3R)-1-(2,3-dimethylphenyl)-5-oxopyrrolidine-3-carbonyl]morpholine-2-carboxylic acid
CID 129468641

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid?
The IUPAC name of 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid (CID 117008757) is 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid.
What is the SMILES notation for 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid?
The canonical SMILES for 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid is Cc1cccc(C)c1N1CCOC(C(=O)O)C1.
What is the InChIKey of 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid?
The InChIKey is QNADQLAGVGNEGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO3/c1-9-4-3-5-10(2)12(9)14-6-7-17-11(8-14)13(15)16/h3-5,11H,6-8H2,1-2H3,(H,15,16).
What are the key properties of 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid?
4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid has a molecular weight of 235.28 g/mol, XLogP of 1.59, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,6-dimethylphenyl)morpholine-2-carboxylic acid is sourced from PubChem (CID 117008757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).