tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

C13H20N2O3S — CID 66752162

IUPACtert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(O)c2nccs2)C1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-6-4-9(8-15)10(16)11-14-5-7-19-11/h5,7,9-10,16H,4,6,8H2,1-3H3/t9-,10?/m0/s1
InChIKeyIWDLDRPQJKRYHJ-RGURZIINSA-N
MW284.38 g/mol
LogP2.43
Rot. Bonds2

About tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate

tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (PubChem CID 66752162) has the molecular formula C13H20N2O3S and a molecular weight of 284.38 g/mol. Its IUPAC name is tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
PubChem CID66752162
Molecular FormulaC13H20N2O3S
Molecular Weight284.38 g/mol
Exact Mass284.12
IUPAC Nametert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC[C@H](C(O)c2nccs2)C1
InChIInChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-6-4-9(8-15)10(16)11-14-5-7-19-11/h5,7,9-10,16H,4,6,8H2,1-3H3/t9-,10?/m0/s1
InChIKeyIWDLDRPQJKRYHJ-RGURZIINSA-N
XLogP2.43
TPSA62.66 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.38
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate (CID 66752162) is tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CC[C@H](C(O)c2nccs2)C1.
What is the InChIKey of tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
The InChIKey is IWDLDRPQJKRYHJ-RGURZIINSA-N. The full InChI is InChI=1S/C13H20N2O3S/c1-13(2,3)18-12(17)15-6-4-9(8-15)10(16)11-14-5-7-19-11/h5,7,9-10,16H,4,6,8H2,1-3H3/t9-,10?/m0/s1.
What are the key properties of tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate has a molecular weight of 284.38 g/mol, XLogP of 2.43, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[hydroxy(1,3-thiazol-2-yl)methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 66752162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).