tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate

C21H30N4O2S — CID 175157558

IUPACtert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate
SMILESCCc1cc(-c2nc(C)c(CN[C@@H]3CCN(C(=O)OC(C)(C)C)C3)s2)ccn1
InChIInChI=1S/C21H30N4O2S/c1-6-16-11-15(7-9-22-16)19-24-14(2)18(28-19)12-23-17-8-10-25(13-17)20(26)27-21(3,4)5/h7,9,11,17,23H,6,8,10,12-13H2,1-5H3/t17-/m1/s1
InChIKeyXGKRWFFPDNCJDR-QGZVFWFLSA-N
MW402.56 g/mol
LogP4.17
Rot. Bonds5

About tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate

tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate (PubChem CID 175157558) has the molecular formula C21H30N4O2S and a molecular weight of 402.56 g/mol. Its IUPAC name is tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate
PubChem CID175157558
Molecular FormulaC21H30N4O2S
Molecular Weight402.56 g/mol
Exact Mass402.21
IUPAC Nametert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate
SMILESCCc1cc(-c2nc(C)c(CN[C@@H]3CCN(C(=O)OC(C)(C)C)C3)s2)ccn1
InChIInChI=1S/C21H30N4O2S/c1-6-16-11-15(7-9-22-16)19-24-14(2)18(28-19)12-23-17-8-10-25(13-17)20(26)27-21(3,4)5/h7,9,11,17,23H,6,8,10,12-13H2,1-5H3/t17-/m1/s1
InChIKeyXGKRWFFPDNCJDR-QGZVFWFLSA-N
XLogP4.17
TPSA67.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.56
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl (3R)-3-(pyrazin-2-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629492
tert-butyl (3S)-3-[(2-bromo-4-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 71629276
tert-butyl 3-[(5-methyl-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 103768701
tert-butyl 3-[(4-methylphenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960869
tert-butyl (3S)-3-[(5-amino-2-pyridinyl)methylamino]pyrrolidine-1-carboxylate
CID 66738148
5-[[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]amino]methyl]thiophene-3-carboxylic acid
CID 107239346
tert-butyl 3-[2-(2-methyl-1,3-thiazol-4-yl)ethylamino]pyrrolidine-1-carboxylate
CID 103748044
tert-butyl 3-(pyridin-3-ylmethylamino)pyrrolidine-1-carboxylate
CID 71629688
tert-butyl (3R)-3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630666
tert-butyl 3-[(2-bromo-4-pyridinyl)methylamino]piperidine-1-carboxylate
CID 71630849
tert-butyl 3-[(3-aminothiophen-2-yl)methylamino]azepane-1-carboxylate
CID 107249463
tert-butyl 3-[(2-fluorophenyl)methylamino]pyrrolidine-1-carboxylate
CID 78960868

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate (CID 175157558) is tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate is CCc1cc(-c2nc(C)c(CN[C@@H]3CCN(C(=O)OC(C)(C)C)C3)s2)ccn1.
What is the InChIKey of tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate?
The InChIKey is XGKRWFFPDNCJDR-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H30N4O2S/c1-6-16-11-15(7-9-22-16)19-24-14(2)18(28-19)12-23-17-8-10-25(13-17)20(26)27-21(3,4)5/h7,9,11,17,23H,6,8,10,12-13H2,1-5H3/t17-/m1/s1.
What are the key properties of tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate?
tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate has a molecular weight of 402.56 g/mol, XLogP of 4.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3R)-3-[[2-(2-ethyl-4-pyridinyl)-4-methyl-1,3-thiazol-5-yl]methylamino]pyrrolidine-1-carboxylate is sourced from PubChem (CID 175157558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).