butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate

C11H21NO2S — CID 70295792

IUPACbutyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(C(C)C)CS1
InChIInChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)10-12-9(7-15-10)8(2)3/h8-10,12H,4-7H2,1-3H3
InChIKeyXOMWODLOZPLURB-UHFFFAOYSA-N
MW231.36 g/mol
LogP2.02
Rot. Bonds5

About butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate

butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate (PubChem CID 70295792) has the molecular formula C11H21NO2S and a molecular weight of 231.36 g/mol. Its IUPAC name is butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate.

Molecular Properties

Compound Namebutyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate
PubChem CID70295792
Molecular FormulaC11H21NO2S
Molecular Weight231.36 g/mol
Exact Mass231.13
IUPAC Namebutyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate
SMILESCCCCOC(=O)C1NC(C(C)C)CS1
InChIInChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)10-12-9(7-15-10)8(2)3/h8-10,12H,4-7H2,1-3H3
InChIKeyXOMWODLOZPLURB-UHFFFAOYSA-N
XLogP2.02
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.36
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate?
The IUPAC name of butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate (CID 70295792) is butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate.
What is the SMILES notation for butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate?
The canonical SMILES for butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate is CCCCOC(=O)C1NC(C(C)C)CS1.
What is the InChIKey of butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate?
The InChIKey is XOMWODLOZPLURB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H21NO2S/c1-4-5-6-14-11(13)10-12-9(7-15-10)8(2)3/h8-10,12H,4-7H2,1-3H3.
What are the key properties of butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate?
butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate has a molecular weight of 231.36 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-propan-2-yl-1,3-thiazolidine-2-carboxylate is sourced from PubChem (CID 70295792), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).