tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

C19H20FN3O3S — CID 58678616

IUPACtert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2noc3cc(F)ccc23)cs1
InChIInChI=1S/C19H20FN3O3S/c1-19(2,3)25-18(24)23-8-4-5-14(23)17-21-13(10-27-17)16-12-7-6-11(20)9-15(12)26-22-16/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1
InChIKeyJKYRNCMKQIBPIR-AWEZNQCLSA-N
MW389.45 g/mol
LogP5.16
Rot. Bonds2

About tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (PubChem CID 58678616) has the molecular formula C19H20FN3O3S and a molecular weight of 389.45 g/mol. Its IUPAC name is tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
PubChem CID58678616
Molecular FormulaC19H20FN3O3S
Molecular Weight389.45 g/mol
Exact Mass389.12
IUPAC Nametert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2noc3cc(F)ccc23)cs1
InChIInChI=1S/C19H20FN3O3S/c1-19(2,3)25-18(24)23-8-4-5-14(23)17-21-13(10-27-17)16-12-7-6-11(20)9-15(12)26-22-16/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1
InChIKeyJKYRNCMKQIBPIR-AWEZNQCLSA-N
XLogP5.16
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.45
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]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

(S)-N-((S)-2-((S)-2-(4-(benzo[d]isoxazol-3-yl)thiazol-2-yl)pyrrolidin-1-yl)-1-cyclohexyl-2-oxoethyl)-2-(methylamino)propanamide
CID 46884477
3-(2-Fluorophenyl)-5-[(2-isopropyl-1,3-thiazol-4-yl)carbonyl]-4,5,6,7-tetrahydroisoxazolo[4,5-c]pyridine
CID 26320559
[(Z)-1-[2-(5-methyl-1,2-oxazol-3-yl)-1,3-thiazol-4-yl]ethylideneamino] benzoate
CID 5704170
N-((5-(2,4-difluorophenyl)isoxazol-3-yl)methyl)-2-methylthiazole-4-carboxamide
CID 45497826
N-((5-(4-fluorophenyl)isoxazol-3-yl)methyl)-2,4-dimethylthiazole-5-carboxamide
CID 45511193
6-Fluoro-3-[1-[4-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]butyl]piperidin-4-yl]-1,2-benzoxazole
CID 20095467
N-[[(2S)-1-[2-cyclopropyl-5-(4-fluorophenyl)-1,3-thiazole-4-carbonyl]pyrrolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25117510
N-[[(2S,3aS,6aS)-1-[5-(3-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]pyrrol-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 25183286
N-[[3-[5-(4-fluorophenyl)-2-methyl-1,3-thiazole-4-carbonyl]-1,3-oxazolidin-2-yl]methyl]-1,2-benzoxazole-3-carboxamide
CID 45254571
(2S)-N-[(1S)-2-[2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57775576
(2S)-N-[(1S)-2-[2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 57775587
(2S)-N-[(1S)-2-[(2S)-2-[4-(5-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidin-1-yl]-1-(oxan-4-yl)-2-oxoethyl]-2-(methylamino)propanamide
CID 58015170

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate (CID 58678616) is tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1nc(-c2noc3cc(F)ccc23)cs1.
What is the InChIKey of tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
The InChIKey is JKYRNCMKQIBPIR-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H20FN3O3S/c1-19(2,3)25-18(24)23-8-4-5-14(23)17-21-13(10-27-17)16-12-7-6-11(20)9-15(12)26-22-16/h6-7,9-10,14H,4-5,8H2,1-3H3/t14-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate has a molecular weight of 389.45 g/mol, XLogP of 5.16, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[4-(6-fluoro-1,2-benzoxazol-3-yl)-1,3-thiazol-2-yl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 58678616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).