4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid

C13H15F2NO3S — CID 82909459

IUPAC4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO3S/c14-13(15)19-11-4-2-1-3-9(11)7-16-5-6-20-8-10(16)12(17)18/h1-4,10,13H,5-8H2,(H,17,18)
InChIKeyGHUKWNULBUROHI-UHFFFAOYSA-N
MW303.33 g/mol
LogP2.29
Rot. Bonds5

About 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid

4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid (PubChem CID 82909459) has the molecular formula C13H15F2NO3S and a molecular weight of 303.33 g/mol. Its IUPAC name is 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
PubChem CID82909459
Molecular FormulaC13H15F2NO3S
Molecular Weight303.33 g/mol
Exact Mass303.07
IUPAC Name4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid
SMILESO=C(O)C1CSCCN1Cc1ccccc1OC(F)F
InChIInChI=1S/C13H15F2NO3S/c14-13(15)19-11-4-2-1-3-9(11)7-16-5-6-20-8-10(16)12(17)18/h1-4,10,13H,5-8H2,(H,17,18)
InChIKeyGHUKWNULBUROHI-UHFFFAOYSA-N
XLogP2.29
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.33
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

1-[[2-(difluoromethoxy)phenyl]methyl]-4-hydroxypyrrolidine-2-carboxylic acid
CID 114351798
4-[[2-(trifluoromethyl)phenyl]methyl]thiomorpholine-3-carboxylic acid
CID 82905294
4-[(4-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 114346538
4-[(5-fluoro-2-methylphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 105372473
4-[(2-bromo-4-fluorophenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906331
1-[(2-propan-2-yloxyphenyl)methyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119909083
1-[[2-(difluoromethoxy)phenyl]methyl]piperidine-3-carboxylic acid
CID 43440909
1-[2-[2-(difluoromethoxy)phenyl]acetyl]piperidine-4-carboxylic acid
CID 119166793
4-[(3-methoxyphenyl)methyl]thiomorpholine-3-carboxylic acid
CID 82906012
1-[[2-(difluoromethoxy)phenyl]methyl]-5-methylpiperidine-3-carboxylic acid
CID 122121437
(4R)-3-[[2-(difluoromethoxy)phenyl]carbamoyl]-1,3-thiazolidine-4-carboxylic acid
CID 61196141
(2R)-2-[2-(thiomorpholin-4-ylmethyl)phenoxy]propanoic acid
CID 99931808

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The IUPAC name of 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid (CID 82909459) is 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The canonical SMILES for 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid is O=C(O)C1CSCCN1Cc1ccccc1OC(F)F.
What is the InChIKey of 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid?
The InChIKey is GHUKWNULBUROHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15F2NO3S/c14-13(15)19-11-4-2-1-3-9(11)7-16-5-6-20-8-10(16)12(17)18/h1-4,10,13H,5-8H2,(H,17,18).
What are the key properties of 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid?
4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid has a molecular weight of 303.33 g/mol, XLogP of 2.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(difluoromethoxy)phenyl]methyl]thiomorpholine-3-carboxylic acid is sourced from PubChem (CID 82909459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).