3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

C22H31NO5S — CID 11697479

IUPAC3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCOc2ccccc2)CSC1(C)C
InChIInChI=1S/C22H31NO5S/c1-6-21(2,3)18(24)19(25)23-17(15-29-22(23,4)5)20(26)28-14-10-13-27-16-11-8-7-9-12-16/h7-9,11-12,17H,6,10,13-15H2,1-5H3/t17-/m0/s1
InChIKeyRBBNZWYTSNRJLN-KRWDZBQOSA-N
MW421.56 g/mol
LogP3.68
Rot. Bonds9

About 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate

3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (PubChem CID 11697479) has the molecular formula C22H31NO5S and a molecular weight of 421.56 g/mol. Its IUPAC name is 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Name3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
PubChem CID11697479
Molecular FormulaC22H31NO5S
Molecular Weight421.56 g/mol
Exact Mass421.19
IUPAC Name3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
SMILESCCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCOc2ccccc2)CSC1(C)C
InChIInChI=1S/C22H31NO5S/c1-6-21(2,3)18(24)19(25)23-17(15-29-22(23,4)5)20(26)28-14-10-13-27-16-11-8-7-9-12-16/h7-9,11-12,17H,6,10,13-15H2,1-5H3/t17-/m0/s1
InChIKeyRBBNZWYTSNRJLN-KRWDZBQOSA-N
XLogP3.68
TPSA72.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.56
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-pyridin-3-ylpropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11596623
carbonic acid;3-pyridin-3-ylpropyl 1-(3,3-dimethyl-2-oxopentanoyl)pyrrolidine-2-carboxylate
CID 67445521
ethane;3-pyridin-3-ylpropyl 2-(3,3-dimethyl-2-oxopentanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylate
CID 142038699
ethyl (4R)-3-(2-cyclopentyl-2-oxoacetyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate
CID 11674036
butyl 2,2-dimethyl-5-phenoxypentanoate
CID 163881826
propyl 3-(2-phenoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42744512
2,2-dimethyl-3-phenoxypropanoyl chloride
CID 82040727
2-phenoxyethyl 2-methyl-2-(2,2,3,3-tetramethylaziridin-1-yl)propanoate
CID 138497302
2-methyl-1-(2-phenoxyethoxy)butan-2-amine
CID 64573594
bis(2-phenoxyethyl) cyclohexane-1,4-dicarboxylate
CID 71382770
2,2-dimethyl-3-(2-phenoxyethoxy)propanoic acid
CID 79623125
3-pyridin-3-ylpropyl (2S)-1-(4,4-dimethyl-3-oxohex-1-en-2-yl)pyrrolidine-2-carboxylate
CID 163689088

Frequently Asked Questions

What is the IUPAC name of 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate (CID 11697479) is 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is CCC(C)(C)C(=O)C(=O)N1[C@H](C(=O)OCCCOc2ccccc2)CSC1(C)C.
What is the InChIKey of 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is RBBNZWYTSNRJLN-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H31NO5S/c1-6-21(2,3)18(24)19(25)23-17(15-29-22(23,4)5)20(26)28-14-10-13-27-16-11-8-7-9-12-16/h7-9,11-12,17H,6,10,13-15H2,1-5H3/t17-/m0/s1.
What are the key properties of 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate?
3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 421.56 g/mol, XLogP of 3.68, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenoxypropyl (4R)-3-(3,3-dimethyl-2-oxopentanoyl)-2,2-dimethyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 11697479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).