1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid

C14H16FNO3S — CID 81361689

IUPAC1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16FNO3S/c15-10-2-4-11(5-3-10)20-8-12(17)16-9-14(13(18)19)6-1-7-14/h2-5H,1,6-9H2,(H,16,17)(H,18,19)
InChIKeyIAWWKAIMXREHMR-UHFFFAOYSA-N
MW297.35 g/mol
LogP2.29
Rot. Bonds6

About 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid

1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid (PubChem CID 81361689) has the molecular formula C14H16FNO3S and a molecular weight of 297.35 g/mol. Its IUPAC name is 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid.

Molecular Properties

Compound Name1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
PubChem CID81361689
Molecular FormulaC14H16FNO3S
Molecular Weight297.35 g/mol
Exact Mass297.08
IUPAC Name1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid
SMILESO=C(CSc1ccc(F)cc1)NCC1(C(=O)O)CCC1
InChIInChI=1S/C14H16FNO3S/c15-10-2-4-11(5-3-10)20-8-12(17)16-9-14(13(18)19)6-1-7-14/h2-5H,1,6-9H2,(H,16,17)(H,18,19)
InChIKeyIAWWKAIMXREHMR-UHFFFAOYSA-N
XLogP2.29
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.35
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[[(2-phenylsulfanylacetyl)amino]methyl]cyclobutane-1-carboxylic acid
CID 81362768
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 71915475
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopentane-1-carboxylic acid
CID 81362285
1-[[[2-(4-fluorophenyl)acetyl]amino]methyl]cyclopropane-1-carboxylic acid
CID 113311970
4-[[[2-(4-propan-2-ylphenyl)sulfanylacetyl]amino]methyl]oxane-4-carboxylic acid
CID 120542342
1-[[[1-(4-fluorophenyl)cyclopropanecarbonyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 81369835
N-[(4-fluorophenyl)methyl]-2-(4-fluorophenyl)sulfanylacetamide
CID 2629170
1-[(3-phenylsulfanylpropanoylamino)methyl]cyclohexane-1-carboxylic acid
CID 120544551
1-[[[2-(2-methylphenyl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544916
1-[[[2-(4,6-dimethylpyrimidin-2-yl)sulfanylacetyl]amino]methyl]cyclohexane-1-carboxylic acid
CID 120544179
1-[[4-(4-fluorophenoxy)butanoylamino]methyl]cyclohexane-1-carboxylic acid
CID 120544218
1-[[[2-(3,4-difluorophenyl)acetyl]amino]methyl]cyclobutane-1-carboxylic acid
CID 115445278

Frequently Asked Questions

What is the IUPAC name of 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The IUPAC name of 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid (CID 81361689) is 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid.
What is the SMILES notation for 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The canonical SMILES for 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid is O=C(CSc1ccc(F)cc1)NCC1(C(=O)O)CCC1.
What is the InChIKey of 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid?
The InChIKey is IAWWKAIMXREHMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FNO3S/c15-10-2-4-11(5-3-10)20-8-12(17)16-9-14(13(18)19)6-1-7-14/h2-5H,1,6-9H2,(H,16,17)(H,18,19).
What are the key properties of 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid?
1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid has a molecular weight of 297.35 g/mol, XLogP of 2.29, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[[2-(4-fluorophenyl)sulfanylacetyl]amino]methyl]cyclobutane-1-carboxylic acid is sourced from PubChem (CID 81361689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).