methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate

C16H29NO3S — CID 42729354

IUPACmethyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)CC(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-7-8-9-14-17(13(18)10-16(2,3)4)12(11-21-14)15(19)20-5/h12,14H,6-11H2,1-5H3
InChIKeyHXLKIIDTGLTBOE-UHFFFAOYSA-N
MW315.48 g/mol
LogP3.45
Rot. Bonds6

About methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate

methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42729354) has the molecular formula C16H29NO3S and a molecular weight of 315.48 g/mol. Its IUPAC name is methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
PubChem CID42729354
Molecular FormulaC16H29NO3S
Molecular Weight315.48 g/mol
Exact Mass315.19
IUPAC Namemethyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCCC1SCC(C(=O)OC)N1C(=O)CC(C)(C)C
InChIInChI=1S/C16H29NO3S/c1-6-7-8-9-14-17(13(18)10-16(2,3)4)12(11-21-14)15(19)20-5/h12,14H,6-11H2,1-5H3
InChIKeyHXLKIIDTGLTBOE-UHFFFAOYSA-N
XLogP3.45
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.48
LogP ≤ 53.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (2S,4R)-3-[2-(4-chlorophenoxy)acetyl]-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 93096262
methyl 3-(2,6-dimethoxybenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729387
methyl 2-pentyl-3-(thiophene-2-carbonyl)-1,3-thiazolidine-4-carboxylate
CID 42729353
methyl 3-(naphthalene-2-carbonyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729362
methyl 3-(3-chlorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729383
methyl 3-(3-fluorobenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729361
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748996
methyl 2-cyclohexyl-3-heptanoyl-1,3-thiazolidine-4-carboxylate
CID 42729761
methyl 3-(4-pentylbenzoyl)-2-(2-phenylethyl)-1,3-thiazolidine-4-carboxylate
CID 42727813
2-pentyl-3-(3-phenylpropanoyl)-1,3-thiazolidine-4-carboxylic acid
CID 42728675
5-[2-(hydroxymethyl)-4-methoxycarbonyl-1,3-thiazolidin-3-yl]-5-oxopentanoic acid
CID 70053709
N-tert-butyl-3-(4-methylbenzoyl)-2-pentyl-1,3-thiazolidine-4-carboxamide
CID 3349910

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate (CID 42729354) is methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is CCCCCC1SCC(C(=O)OC)N1C(=O)CC(C)(C)C.
What is the InChIKey of methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is HXLKIIDTGLTBOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H29NO3S/c1-6-7-8-9-14-17(13(18)10-16(2,3)4)12(11-21-14)15(19)20-5/h12,14H,6-11H2,1-5H3.
What are the key properties of methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate?
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 315.48 g/mol, XLogP of 3.45, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42729354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).