butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate

C15H27NO3S — CID 42748996

IUPACbutyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CCC)N1C(=O)CCC
InChIInChI=1S/C15H27NO3S/c1-4-7-10-19-15(18)12-11-20-14(9-6-3)16(12)13(17)8-5-2/h12,14H,4-11H2,1-3H3
InChIKeyVNIWNCOCUHHXGR-UHFFFAOYSA-N
MW301.45 g/mol
LogP3.20
Rot. Bonds8

About butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate

butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate (PubChem CID 42748996) has the molecular formula C15H27NO3S and a molecular weight of 301.45 g/mol. Its IUPAC name is butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate.

Molecular Properties

Compound Namebutyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
PubChem CID42748996
Molecular FormulaC15H27NO3S
Molecular Weight301.45 g/mol
Exact Mass301.17
IUPAC Namebutyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
SMILESCCCCOC(=O)C1CSC(CCC)N1C(=O)CCC
InChIInChI=1S/C15H27NO3S/c1-4-7-10-19-15(18)12-11-20-14(9-6-3)16(12)13(17)8-5-2/h12,14H,4-11H2,1-3H3
InChIKeyVNIWNCOCUHHXGR-UHFFFAOYSA-N
XLogP3.20
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.45
LogP ≤ 53.20
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

(2S,4S)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 7437958
(2R,4R)-3-pentanoyl-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7437961
butyl 3-(2,4-dichlorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 42748997
butyl (2S,4S)-3-(3-fluorobenzoyl)-2-propyl-1,3-thiazolidine-4-carboxylate
CID 7396132
butyl (2S,4R)-3-pentanoyl-2-phenyl-1,3-thiazolidine-4-carboxylate
CID 7296605
butyl 2-ethyl-3-(4-phenylbenzoyl)-1,3-thiazolidine-4-carboxylate
CID 42748893
butyl 2-cyclohexyl-3-(2-methoxyacetyl)-1,3-thiazolidine-4-carboxylate
CID 42658122
diethyl 3-decanoyl-1,3-thiazolidine-2,4-dicarboxylate
CID 89483188
3-(6-amino-4,4-dimethylhexanoyl)-2-propyl-1,3-thiazolidine-4-carboxylic acid
CID 65291778
methyl 3-(3,3-dimethylbutanoyl)-2-pentyl-1,3-thiazolidine-4-carboxylate
CID 42729354
butyl 2-(2-methylpropyl)-3-[(E)-3-phenylprop-2-enoyl]-1,3-thiazolidine-4-carboxylate
CID 42745503
2-ethyl-3-pentanoyl-1,3-thiazolidine-4-carboxylic acid
CID 63792524

Frequently Asked Questions

What is the IUPAC name of butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate?
The IUPAC name of butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate (CID 42748996) is butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate.
What is the SMILES notation for butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate?
The canonical SMILES for butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate is CCCCOC(=O)C1CSC(CCC)N1C(=O)CCC.
What is the InChIKey of butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate?
The InChIKey is VNIWNCOCUHHXGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H27NO3S/c1-4-7-10-19-15(18)12-11-20-14(9-6-3)16(12)13(17)8-5-2/h12,14H,4-11H2,1-3H3.
What are the key properties of butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate?
butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate has a molecular weight of 301.45 g/mol, XLogP of 3.20, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 3-butanoyl-2-propyl-1,3-thiazolidine-4-carboxylate is sourced from PubChem (CID 42748996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).