4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid

C13H13F2NO5 — CID 166241559

IUPAC4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc3c2OC(F)(F)O3)CCO1
InChIInChI=1S/C13H13F2NO5/c14-13(15)20-9-3-1-2-8(11(9)21-13)6-16-4-5-19-10(7-16)12(17)18/h1-3,10H,4-7H2,(H,17,18)
InChIKeyBQQZKKSPRRAKBC-UHFFFAOYSA-N
MW301.24 g/mol
LogP1.29
Rot. Bonds3

About 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid

4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid (PubChem CID 166241559) has the molecular formula C13H13F2NO5 and a molecular weight of 301.24 g/mol. Its IUPAC name is 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid.

Molecular Properties

Compound Name4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
PubChem CID166241559
Molecular FormulaC13H13F2NO5
Molecular Weight301.24 g/mol
Exact Mass301.08
IUPAC Name4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid
SMILESO=C(O)C1CN(Cc2cccc3c2OC(F)(F)O3)CCO1
InChIInChI=1S/C13H13F2NO5/c14-13(15)20-9-3-1-2-8(11(9)21-13)6-16-4-5-19-10(7-16)12(17)18/h1-3,10H,4-7H2,(H,17,18)
InChIKeyBQQZKKSPRRAKBC-UHFFFAOYSA-N
XLogP1.29
TPSA68.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.24
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(2,2-dimethyl-3H-1-benzofuran-7-yl)methyl]morpholine-2-carboxylic acid
CID 65067171
4-[(2,3-dimethoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 65067016
(2R)-4-[(1-ethylindol-4-yl)methyl]morpholine-2-carboxylic acid
CID 125435479
(2S)-4-(furan-2-ylmethyl)morpholine-2-carboxylic acid
CID 51441031
4-(pyrimidin-2-ylmethyl)morpholine-2-carboxylic acid
CID 62699016
4-[(6-methoxy-2-pyridinyl)methyl]morpholine-2-carboxylic acid
CID 63985912
methyl 4-[(2-fluorophenyl)methyl]morpholine-2-carboxylate
CID 78926315
2-fluoro-3-[(2-methylmorpholin-4-yl)methyl]benzoic acid
CID 107119326
4-(1H-pyrrolo[2,3-b]pyridin-3-ylmethyl)morpholine-2-carboxylic acid
CID 66411236
(2S)-4-[[5-(4-fluorophenyl)-1H-pyrazol-4-yl]methyl]morpholine-2-carboxylic acid
CID 95871666
methyl 4-[(2,3-dichlorophenyl)methyl]morpholine-2-carboxylate
CID 113346045
(2S)-4-[(4-methoxyphenyl)methyl]morpholine-2-carboxylic acid
CID 51441015

Frequently Asked Questions

What is the IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid?
The IUPAC name of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid (CID 166241559) is 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid.
What is the SMILES notation for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid?
The canonical SMILES for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid is O=C(O)C1CN(Cc2cccc3c2OC(F)(F)O3)CCO1.
What is the InChIKey of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid?
The InChIKey is BQQZKKSPRRAKBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F2NO5/c14-13(15)20-9-3-1-2-8(11(9)21-13)6-16-4-5-19-10(7-16)12(17)18/h1-3,10H,4-7H2,(H,17,18).
What are the key properties of 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid?
4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid has a molecular weight of 301.24 g/mol, XLogP of 1.29, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,2-difluoro-1,3-benzodioxol-4-yl)methyl]morpholine-2-carboxylic acid is sourced from PubChem (CID 166241559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).