tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

C24H31N3O5S — CID 166594188

IUPACtert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H31N3O5S/c1-5-31-20(28)12-15-26(18-10-8-17(9-11-18)21-25-13-16-33-21)22(29)19-7-6-14-27(19)23(30)32-24(2,3)4/h8-11,13,16,19H,5-7,12,14-15H2,1-4H3/t19-/m0/s1
InChIKeyKKSOTVBQKVJXPS-IBGZPJMESA-N
MW473.60 g/mol
LogP4.50
Rot. Bonds7

About tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate

tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (PubChem CID 166594188) has the molecular formula C24H31N3O5S and a molecular weight of 473.60 g/mol. Its IUPAC name is tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
PubChem CID166594188
Molecular FormulaC24H31N3O5S
Molecular Weight473.60 g/mol
Exact Mass473.20
IUPAC Nametert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate
SMILESCCOC(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1
InChIInChI=1S/C24H31N3O5S/c1-5-31-20(28)12-15-26(18-10-8-17(9-11-18)21-25-13-16-33-21)22(29)19-7-6-14-27(19)23(30)32-24(2,3)4/h8-11,13,16,19H,5-7,12,14-15H2,1-4H3/t19-/m0/s1
InChIKeyKKSOTVBQKVJXPS-IBGZPJMESA-N
XLogP4.50
TPSA89.04 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.60
LogP ≤ 54.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-(1-methyl-2,5-dioxopyrrol-3-yl)-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 137648730
Ethyl 3-((4-(thiazol-2-yl)phenyl)amino)propanoate
CID 166594186
ethyl (S)-3-(N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoate
CID 166594187
(S)-3-(1-(tert-butoxycarbonyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamido)propanoic acid
CID 166594189
(S)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594190
(S)-1-((S)-2-amino-3,3-dimethylbutanoyl)-N-(3-(dimethylamino)-3-oxopropyl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594191
(S)-N-(non-8-yn-1-yl)-N-(4-(thiazol-2-yl)phenyl)pyrrolidine-2-carboxamide
CID 166594201
tert-butyl (S)-2-(non-8-yn-1-yl(4-(thiazol-2-yl)phenyl)carbamoyl)pyrrolidine-1-carboxylate
CID 166594202
1-(azetidin-1-yl)-2-[N-methyl-4-(1,3-thiazol-2-yl)anilino]ethanone
CID 122154585
methyl 3-[(4R)-2,5-dioxo-1-[4-(1,3-thiazol-2-yl)phenyl]imidazolidin-4-yl]propanoate
CID 137990622
N-[4-(1,3-thiazol-2-yl)phenyl]-1-(2,2,2-trifluoroacetyl)pyrrolidine-2-carboxamide
CID 110289999
1-[(2-fluorophenyl)methyl]-N-[4-(1,3-thiazol-2-yl)phenyl]pyrrolidine-2-carboxamide
CID 110628959

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate (CID 166594188) is tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is CCOC(=O)CCN(C(=O)[C@@H]1CCCN1C(=O)OC(C)(C)C)c1ccc(-c2nccs2)cc1.
What is the InChIKey of tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
The InChIKey is KKSOTVBQKVJXPS-IBGZPJMESA-N. The full InChI is InChI=1S/C24H31N3O5S/c1-5-31-20(28)12-15-26(18-10-8-17(9-11-18)21-25-13-16-33-21)22(29)19-7-6-14-27(19)23(30)32-24(2,3)4/h8-11,13,16,19H,5-7,12,14-15H2,1-4H3/t19-/m0/s1.
What are the key properties of tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate has a molecular weight of 473.60 g/mol, XLogP of 4.50, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-[(3-ethoxy-3-oxopropyl)-[4-(1,3-thiazol-2-yl)phenyl]carbamoyl]pyrrolidine-1-carboxylate is sourced from PubChem (CID 166594188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).