tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate

C26H39NO4S — CID 90815534

IUPACtert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)CCCCCCCCC=C[C@@H]1CSC(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO4S/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3/t22-,24?/m1/s1
InChIKeyKPXVOBHHSJMGRW-LETIRJCYSA-N
MW461.67 g/mol
LogP6.89
Rot. Bonds11

About tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate

tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate (PubChem CID 90815534) has the molecular formula C26H39NO4S and a molecular weight of 461.67 g/mol. Its IUPAC name is tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
PubChem CID90815534
Molecular FormulaC26H39NO4S
Molecular Weight461.67 g/mol
Exact Mass461.26
IUPAC Nametert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate
SMILESCOC(=O)CCCCCCCCC=C[C@@H]1CSC(c2ccccc2)N1C(=O)OC(C)(C)C
InChIInChI=1S/C26H39NO4S/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3/t22-,24?/m1/s1
InChIKeyKPXVOBHHSJMGRW-LETIRJCYSA-N
XLogP6.89
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.67
LogP ≤ 56.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate with MolForge

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Related Compounds

11-[(2R,4R)-3-[(2-methylpropan-2-yl)oxycarbonyl]-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoic acid
CID 68502864
methyl 11-[(2R,4R)-3-(3,3-dimethylbutanoyl)-2-phenyl-1,3-thiazolidin-4-yl]undec-10-enoate
CID 91277269
CID 158178926
CID 158178926
(2R,4R)-3-[2-[(2-methylpropan-2-yl)oxycarbonylamino]acetyl]-2-phenyl-1,3-thiazolidine-4-carboxylic acid
CID 67713183
2-(4-methylphenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 4562858
1-O-tert-butyl 10-O-methyl (E)-dec-3-enedioate
CID 134993700
(2R,4S)-2-(3-chlorophenyl)-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,3-thiazolidine-4-carboxylic acid
CID 1096419
methyl 6-[(3S,7R,7aR)-6-benzyl-5-oxo-3-phenyl-1,3,7,7a-tetrahydroimidazo[1,5-c][1,3]thiazol-7-yl]-6-oxohexanoate
CID 11419611
tert-butyl (2R,3R)-2,3-diphenylaziridine-1-carboxylate
CID 101106252
methyl 8,8-diphenyloct-7-enoate
CID 13104337
methyl (Z)-octadec-9-enoate;phenol
CID 67859518
dimethyl (E)-triacont-15-enedioate
CID 10767955

Frequently Asked Questions

What is the IUPAC name of tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The IUPAC name of tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate (CID 90815534) is tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate.
What is the SMILES notation for tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The canonical SMILES for tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate is COC(=O)CCCCCCCCC=C[C@@H]1CSC(c2ccccc2)N1C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
The InChIKey is KPXVOBHHSJMGRW-LETIRJCYSA-N. The full InChI is InChI=1S/C26H39NO4S/c1-26(2,3)31-25(29)27-22(20-32-24(27)21-16-12-11-13-17-21)18-14-9-7-5-6-8-10-15-19-23(28)30-4/h11-14,16-18,22,24H,5-10,15,19-20H2,1-4H3/t22-,24?/m1/s1.
What are the key properties of tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate?
tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate has a molecular weight of 461.67 g/mol, XLogP of 6.89, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (4R)-4-(11-methoxy-11-oxoundec-1-enyl)-2-phenyl-1,3-thiazolidine-3-carboxylate is sourced from PubChem (CID 90815534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).