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

C12H19N3O2S — CID 71629653

IUPACtert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccs2)C1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-9(8-15)14-10-13-5-7-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,13,14)
InChIKeyKMNNQBHPDUUCHW-UHFFFAOYSA-N
MW269.37 g/mol
LogP2.56
Rot. Bonds2

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

tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate (PubChem CID 71629653) has the molecular formula C12H19N3O2S and a molecular weight of 269.37 g/mol. Its IUPAC name is tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
PubChem CID71629653
Molecular FormulaC12H19N3O2S
Molecular Weight269.37 g/mol
Exact Mass269.12
IUPAC Nametert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC(Nc2nccs2)C1
InChIInChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-9(8-15)14-10-13-5-7-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,13,14)
InChIKeyKMNNQBHPDUUCHW-UHFFFAOYSA-N
XLogP2.56
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.37
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

tert-butyl (3R)-3-[1-(1,3-thiazol-2-yl)ethylamino]pyrrolidine-1-carboxylate
CID 71633325
tert-butyl (3S)-3-(pyrimidin-2-ylamino)pyrrolidine-1-carboxylate
CID 71301820
tert-butyl 3-[(1-methylimidazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 177305921
tert-butyl (3R)-3-(1,3-thiazol-2-ylcarbamoyl)piperidine-1-carboxylate
CID 41113080
tert-butyl 4-methyl-3-(1,3-thiazol-2-ylmethylcarbamoyl)piperazine-1-carboxylate
CID 126831141
tert-butyl (3S)-3-[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563343
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethyl]amino]piperidine-1-carboxylate
CID 96563340
tert-butyl 3-[(5-methylpyrazin-2-yl)amino]pyrrolidine-1-carboxylate
CID 175109329
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3S)-3-[(4-chloropyrimidin-2-yl)amino]pyrrolidine-1-carboxylate
CID 71629236
tert-butyl (3R)-3-[(5-bromo-2-pyridinyl)amino]pyrrolidine-1-carboxylate
CID 71629441
tert-butyl 3-[hydroxy(1,3-thiazol-2-yl)methyl]piperidine-1-carboxylate
CID 71183822

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate (CID 71629653) is tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC(Nc2nccs2)C1.
What is the InChIKey of tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate?
The InChIKey is KMNNQBHPDUUCHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O2S/c1-12(2,3)17-11(16)15-6-4-9(8-15)14-10-13-5-7-18-10/h5,7,9H,4,6,8H2,1-3H3,(H,13,14).
What are the key properties of tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate?
tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate has a molecular weight of 269.37 g/mol, XLogP of 2.56, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-(1,3-thiazol-2-ylamino)pyrrolidine-1-carboxylate is sourced from PubChem (CID 71629653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).