2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid

C17H25FN2O3S — CID 122043621

IUPAC2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCSc1ccc(C(C)N2CCOC(CN(C)CC(=O)O)C2)cc1F
InChIInChI=1S/C17H25FN2O3S/c1-12(13-4-5-16(24-3)15(18)8-13)20-6-7-23-14(10-20)9-19(2)11-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,21,22)
InChIKeyKSGXBFYHAONBDH-UHFFFAOYSA-N
MW356.46 g/mol
LogP2.33
Rot. Bonds7

About 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid

2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid (PubChem CID 122043621) has the molecular formula C17H25FN2O3S and a molecular weight of 356.46 g/mol. Its IUPAC name is 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid
PubChem CID122043621
Molecular FormulaC17H25FN2O3S
Molecular Weight356.46 g/mol
Exact Mass356.16
IUPAC Name2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid
SMILESCSc1ccc(C(C)N2CCOC(CN(C)CC(=O)O)C2)cc1F
InChIInChI=1S/C17H25FN2O3S/c1-12(13-4-5-16(24-3)15(18)8-13)20-6-7-23-14(10-20)9-19(2)11-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,21,22)
InChIKeyKSGXBFYHAONBDH-UHFFFAOYSA-N
XLogP2.33
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.46
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid with MolForge

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Related Compounds

4-[1-(3,4-difluorophenyl)ethyl]morpholine-2-carboxylic acid
CID 65067562
[4-[1-(3,4-difluorophenyl)ethyl]morpholin-2-yl]methanamine;hydrochloride
CID 85086626
2-[methyl-[[4-(3-methyl-2-phenylbutyl)morpholin-2-yl]methyl]amino]acetic acid
CID 122043673
2-[[4-[2-(2-fluorophenyl)acetyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 128966246
2-[[4-(2,4-dichloro-5-fluorobenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 128992651
2-[4-[1-(4-bromophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66433752
2-[4-[1-(3-hydroxyphenyl)ethyl]morpholin-2-yl]acetic acid
CID 66434887
2-[4-[1-(2,4-difluorophenyl)ethyl]morpholin-2-yl]acetic acid
CID 66435876
2-[[4-(2,4-dichlorophenyl)sulfonylmorpholin-2-yl]methyl-methylamino]acetic acid
CID 122072108
2-[[4-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043789
2-[[4-(4-chloro-2-methoxybenzoyl)morpholin-2-yl]methyl-methylamino]acetic acid
CID 120606962
2-[[4-[[4-(4-chlorophenyl)phenyl]methyl]morpholin-2-yl]methyl-methylamino]acetic acid
CID 122043659

Frequently Asked Questions

What is the IUPAC name of 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The IUPAC name of 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid (CID 122043621) is 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid.
What is the SMILES notation for 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The canonical SMILES for 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid is CSc1ccc(C(C)N2CCOC(CN(C)CC(=O)O)C2)cc1F.
What is the InChIKey of 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid?
The InChIKey is KSGXBFYHAONBDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25FN2O3S/c1-12(13-4-5-16(24-3)15(18)8-13)20-6-7-23-14(10-20)9-19(2)11-17(21)22/h4-5,8,12,14H,6-7,9-11H2,1-3H3,(H,21,22).
What are the key properties of 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid?
2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid has a molecular weight of 356.46 g/mol, XLogP of 2.33, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-[1-(3-fluoro-4-methylsulfanylphenyl)ethyl]morpholin-2-yl]methyl-methylamino]acetic acid is sourced from PubChem (CID 122043621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).