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

C15H25N3O2S — CID 71633620

IUPACtert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)C1)c1nccs1
InChIInChI=1S/C15H25N3O2S/c1-11(13-16-6-8-21-13)17-9-12-5-7-18(10-12)14(19)20-15(2,3)4/h6,8,11-12,17H,5,7,9-10H2,1-4H3
InChIKeyHPBCBZCJAWPJCN-UHFFFAOYSA-N
MW311.45 g/mol
LogP3.05
Rot. Bonds4

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

tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (PubChem CID 71633620) has the molecular formula C15H25N3O2S and a molecular weight of 311.45 g/mol. Its IUPAC name is tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
PubChem CID71633620
Molecular FormulaC15H25N3O2S
Molecular Weight311.45 g/mol
Exact Mass311.17
IUPAC Nametert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
SMILESCC(NCC1CCN(C(=O)OC(C)(C)C)C1)c1nccs1
InChIInChI=1S/C15H25N3O2S/c1-11(13-16-6-8-21-13)17-9-12-5-7-18(10-12)14(19)20-15(2,3)4/h6,8,11-12,17H,5,7,9-10H2,1-4H3
InChIKeyHPBCBZCJAWPJCN-UHFFFAOYSA-N
XLogP3.05
TPSA54.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.45
LogP ≤ 53.05
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-[[(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-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630223
tert-butyl (2R)-2-[[[(1R)-1-(1,3-thiazol-2-yl)ethyl]amino]methyl]piperidine-1-carboxylate
CID 86331293
tert-butyl (3R)-3-[[(1S)-1-(1,3-thiazol-2-yl)ethoxy]methyl]piperidine-1-carboxylate
CID 97175883
tert-butyl 3-[[1-(5-fluoro-2-pyridinyl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538150
tert-butyl 3-[[1-(5-methylfuran-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 104538101
tert-butyl 4-[[1-(5-methyl-1,3-thiazol-2-yl)ethylamino]methyl]piperidine-1-carboxylate
CID 71969701
tert-butyl (3S)-3-[[[(1S)-1-(furan-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175747
tert-butyl (3S)-3-[[[(1S)-1-(1H-pyrrol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 97175743
tert-butyl 3-[(pentan-2-ylamino)methyl]pyrrolidine-1-carboxylate
CID 104530942

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate (CID 71633620) is tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is CC(NCC1CCN(C(=O)OC(C)(C)C)C1)c1nccs1.
What is the InChIKey of tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is HPBCBZCJAWPJCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N3O2S/c1-11(13-16-6-8-21-13)17-9-12-5-7-18(10-12)14(19)20-15(2,3)4/h6,8,11-12,17H,5,7,9-10H2,1-4H3.
What are the key properties of tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate?
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 311.45 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 71633620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).