(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid

C23H30F13NO3S — CID 24808865

IUPAC(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H30F13NO3S/c1-17(2)37(14(13-41-17)16(39)40)15(38)11-9-7-5-3-4-6-8-10-12-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h14H,3-13H2,1-2H3,(H,39,40)/t14-/m0/s1
InChIKeyLEMJMMLTVBLXCD-AWEZNQCLSA-N
MW647.54 g/mol
LogP8.39
Rot. Bonds16

About (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid

(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid (PubChem CID 24808865) has the molecular formula C23H30F13NO3S and a molecular weight of 647.54 g/mol. Its IUPAC name is (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid.

Molecular Properties

Compound Name(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid
PubChem CID24808865
Molecular FormulaC23H30F13NO3S
Molecular Weight647.54 g/mol
Exact Mass647.17
IUPAC Name(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-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)C(F)(F)C(F)(F)F
InChIInChI=1S/C23H30F13NO3S/c1-17(2)37(14(13-41-17)16(39)40)15(38)11-9-7-5-3-4-6-8-10-12-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h14H,3-13H2,1-2H3,(H,39,40)/t14-/m0/s1
InChIKeyLEMJMMLTVBLXCD-AWEZNQCLSA-N
XLogP8.39
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.54
LogP ≤ 58.39
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-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The IUPAC name of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid (CID 24808865) is (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid.
What is the SMILES notation for (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The canonical SMILES for (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-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)C(F)(F)C(F)(F)F.
What is the InChIKey of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
The InChIKey is LEMJMMLTVBLXCD-AWEZNQCLSA-N. The full InChI is InChI=1S/C23H30F13NO3S/c1-17(2)37(14(13-41-17)16(39)40)15(38)11-9-7-5-3-4-6-8-10-12-18(24,25)19(26,27)20(28,29)21(30,31)22(32,33)23(34,35)36/h14H,3-13H2,1-2H3,(H,39,40)/t14-/m0/s1.
What are the key properties of (4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid?
(4R)-2,2-dimethyl-3-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid has a molecular weight of 647.54 g/mol, XLogP of 8.39, 16 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-(12,12,13,13,14,14,15,15,16,16,17,17,17-tridecafluoroheptadecanoyl)-1,3-thiazolidine-4-carboxylic acid is sourced from PubChem (CID 24808865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).