(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid

C11H15F2NO3S — CID 114226165

IUPAC(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H15F2NO3S/c12-11(13)3-1-2-7(4-11)9(15)14-6-18-5-8(14)10(16)17/h7-8H,1-6H2,(H,16,17)/t7?,8-/m0/s1
InChIKeyVBYYCGWFWPMNNP-MQWKRIRWSA-N
MW279.31 g/mol
LogP1.80
Rot. Bonds2

About (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 114226165) has the molecular formula C11H15F2NO3S and a molecular weight of 279.31 g/mol. Its IUPAC name is (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID114226165
Molecular FormulaC11H15F2NO3S
Molecular Weight279.31 g/mol
Exact Mass279.07
IUPAC Name(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid
SMILESO=C(O)[C@@H]1CSCN1C(=O)C1CCCC(F)(F)C1
InChIInChI=1S/C11H15F2NO3S/c12-11(13)3-1-2-7(4-11)9(15)14-6-18-5-8(14)10(16)17/h7-8H,1-6H2,(H,16,17)/t7?,8-/m0/s1
InChIKeyVBYYCGWFWPMNNP-MQWKRIRWSA-N
XLogP1.80
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.31
LogP ≤ 51.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid (CID 114226165) is (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid is O=C(O)[C@@H]1CSCN1C(=O)C1CCCC(F)(F)C1.
What is the InChIKey of (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is VBYYCGWFWPMNNP-MQWKRIRWSA-N. The full InChI is InChI=1S/C11H15F2NO3S/c12-11(13)3-1-2-7(4-11)9(15)14-6-18-5-8(14)10(16)17/h7-8H,1-6H2,(H,16,17)/t7?,8-/m0/s1.
What are the key properties of (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 279.31 g/mol, XLogP of 1.80, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-3-(3,3-difluorocyclohexanecarbonyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 114226165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).