1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid

C11H16N2O3S — CID 106925068

IUPAC1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2ncco2)C1
InChIInChI=1S/C11H16N2O3S/c1-12-11(9(14)15)4-2-3-8(7-11)17-10-13-5-6-16-10/h5-6,8,12H,2-4,7H2,1H3,(H,14,15)
InChIKeyFCUZGSVDYGIXGG-UHFFFAOYSA-N
MW256.33 g/mol
LogP1.75
Rot. Bonds4

About 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid

1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid (PubChem CID 106925068) has the molecular formula C11H16N2O3S and a molecular weight of 256.33 g/mol. Its IUPAC name is 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
PubChem CID106925068
Molecular FormulaC11H16N2O3S
Molecular Weight256.33 g/mol
Exact Mass256.09
IUPAC Name1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid
SMILESCNC1(C(=O)O)CCCC(Sc2ncco2)C1
InChIInChI=1S/C11H16N2O3S/c1-12-11(9(14)15)4-2-3-8(7-11)17-10-13-5-6-16-10/h5-6,8,12H,2-4,7H2,1H3,(H,14,15)
InChIKeyFCUZGSVDYGIXGG-UHFFFAOYSA-N
XLogP1.75
TPSA75.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.33
LogP ≤ 51.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The IUPAC name of 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid (CID 106925068) is 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid.
What is the SMILES notation for 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The canonical SMILES for 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid is CNC1(C(=O)O)CCCC(Sc2ncco2)C1.
What is the InChIKey of 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
The InChIKey is FCUZGSVDYGIXGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N2O3S/c1-12-11(9(14)15)4-2-3-8(7-11)17-10-13-5-6-16-10/h5-6,8,12H,2-4,7H2,1H3,(H,14,15).
What are the key properties of 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid?
1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid has a molecular weight of 256.33 g/mol, XLogP of 1.75, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(methylamino)-3-(1,3-oxazol-2-ylsulfanyl)cyclohexane-1-carboxylic acid is sourced from PubChem (CID 106925068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).