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

C16H25N3O3S — CID 97167653

IUPACtert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC(=O)c1nccs1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-7-5-12(10-19)9-18(4)11-13(20)14-17-6-8-23-14/h6,8,12H,5,7,9-11H2,1-4H3/t12-/m0/s1
InChIKeyJUXVOBDBQJNUDU-LBPRGKRZSA-N
MW339.46 g/mol
LogP2.51
Rot. Bonds5

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

tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (PubChem CID 97167653) has the molecular formula C16H25N3O3S and a molecular weight of 339.46 g/mol. Its IUPAC name is tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
PubChem CID97167653
Molecular FormulaC16H25N3O3S
Molecular Weight339.46 g/mol
Exact Mass339.16
IUPAC Nametert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
SMILESCN(CC(=O)c1nccs1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1
InChIInChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-7-5-12(10-19)9-18(4)11-13(20)14-17-6-8-23-14/h6,8,12H,5,7,9-11H2,1-4H3/t12-/m0/s1
InChIKeyJUXVOBDBQJNUDU-LBPRGKRZSA-N
XLogP2.51
TPSA62.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.46
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

tert-butyl 3-[[[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate
CID 71630223
tert-butyl (3R)-3-[[methyl-(2-oxo-2-thiophen-2-ylethyl)amino]methyl]piperidine-1-carboxylate
CID 97167354
tert-butyl 3-[methyl(1,3-thiazol-2-yl)amino]pyrrolidine-1-carboxylate
CID 66862825
tert-butyl (3S)-3-[[methyl(pyridin-4-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 97167671
tert-butyl 3-[[(3-chloropyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 71647809
tert-butyl 3-[[methyl(pyrazin-2-ylmethyl)amino]methyl]pyrrolidine-1-carboxylate
CID 71647808
4-[(2-methylpropan-2-yl)oxycarbonyl]-1-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]piperazine-2-carboxylic acid
CID 71631934
tert-butyl (3S)-3-[[(R)-1,3-thiazol-2-ylsulfinyl]methyl]pyrrolidine-1-carboxylate
CID 97171550
tert-butyl (3S)-3-[[(3-methoxypyrazin-2-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97168249
tert-butyl 3-[[hydroxy(methyl)amino]methyl]pyrrolidine-1-carboxylate
CID 105488235
tert-butyl 3-[[1-(1,3-thiazol-2-yl)ethylamino]methyl]pyrrolidine-1-carboxylate
CID 71633620
tert-butyl (3S)-3-[[(2-chloropyrimidin-4-yl)methyl-methylamino]methyl]pyrrolidine-1-carboxylate
CID 97167669

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate (CID 97167653) is tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is CN(CC(=O)c1nccs1)C[C@@H]1CCN(C(=O)OC(C)(C)C)C1.
What is the InChIKey of tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
The InChIKey is JUXVOBDBQJNUDU-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H25N3O3S/c1-16(2,3)22-15(21)19-7-5-12(10-19)9-18(4)11-13(20)14-17-6-8-23-14/h6,8,12H,5,7,9-11H2,1-4H3/t12-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate?
tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate has a molecular weight of 339.46 g/mol, XLogP of 2.51, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[[methyl-[2-oxo-2-(1,3-thiazol-2-yl)ethyl]amino]methyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 97167653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).