(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid

C21H30F9NO3S — CID 25187609

IUPAC(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H30F9NO3S/c1-17(2)31(14(13-35-17)16(33)34)15(32)11-9-7-5-3-4-6-8-10-12-18(22,23)19(24,25)20(26,27)21(28,29)30/h14H,3-13H2,1-2H3,(H,33,34)/t14-/m0/s1
InChIKeyUOEDPQQEZDSUQE-AWEZNQCLSA-N
MW547.52 g/mol
LogP7.12
Rot. Bonds14

About (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 25187609) has the molecular formula C21H30F9NO3S and a molecular weight of 547.52 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID25187609
Molecular FormulaC21H30F9NO3S
Molecular Weight547.52 g/mol
Exact Mass547.18
IUPAC Name(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid
SMILESCC1(C)SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F
InChIInChI=1S/C21H30F9NO3S/c1-17(2)31(14(13-35-17)16(33)34)15(32)11-9-7-5-3-4-6-8-10-12-18(22,23)19(24,25)20(26,27)21(28,29)30/h14H,3-13H2,1-2H3,(H,33,34)/t14-/m0/s1
InChIKeyUOEDPQQEZDSUQE-AWEZNQCLSA-N
XLogP7.12
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.52
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 25187609) is (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid is CC1(C)SC[C@@H](C(=O)O)N1C(=O)CCCCCCCCCCC(F)(F)C(F)(F)C(F)(F)C(F)(F)F.
What is the InChIKey of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is UOEDPQQEZDSUQE-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H30F9NO3S/c1-17(2)31(14(13-35-17)16(33)34)15(32)11-9-7-5-3-4-6-8-10-12-18(22,23)19(24,25)20(26,27)21(28,29)30/h14H,3-13H2,1-2H3,(H,33,34)/t14-/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 547.52 g/mol, XLogP of 7.12, 14 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,15-nonafluoropentadecanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 25187609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).