(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate

C12H18N2O2S — CID 123648347

IUPAC(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate
SMILESCC(C)(C)c1csc(OC(=O)C2CCCN2)n1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)9-7-17-11(14-9)16-10(15)8-5-4-6-13-8/h7-8,13H,4-6H2,1-3H3
InChIKeyBCZIKBHEVMHVEC-UHFFFAOYSA-N
MW254.35 g/mol
LogP2.10
Rot. Bonds2

About (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate

(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate (PubChem CID 123648347) has the molecular formula C12H18N2O2S and a molecular weight of 254.35 g/mol. Its IUPAC name is (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate.

Molecular Properties

Compound Name(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate
PubChem CID123648347
Molecular FormulaC12H18N2O2S
Molecular Weight254.35 g/mol
Exact Mass254.11
IUPAC Name(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate
SMILESCC(C)(C)c1csc(OC(=O)C2CCCN2)n1
InChIInChI=1S/C12H18N2O2S/c1-12(2,3)9-7-17-11(14-9)16-10(15)8-5-4-6-13-8/h7-8,13H,4-6H2,1-3H3
InChIKeyBCZIKBHEVMHVEC-UHFFFAOYSA-N
XLogP2.10
TPSA51.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.35
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate?
The IUPAC name of (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate (CID 123648347) is (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate.
What is the SMILES notation for (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate?
The canonical SMILES for (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate is CC(C)(C)c1csc(OC(=O)C2CCCN2)n1.
What is the InChIKey of (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate?
The InChIKey is BCZIKBHEVMHVEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O2S/c1-12(2,3)9-7-17-11(14-9)16-10(15)8-5-4-6-13-8/h7-8,13H,4-6H2,1-3H3.
What are the key properties of (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate?
(4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate has a molecular weight of 254.35 g/mol, XLogP of 2.10, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-tert-butyl-1,3-thiazol-2-yl) pyrrolidine-2-carboxylate is sourced from PubChem (CID 123648347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).