tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

C26H40N6O5S2 — CID 159351798

IUPACtert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1nc([C@H]2CCCN2C(=O)OC(C)(C)C)cs1.CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1
InChIInChI=1S/C14H21N3O3S.C12H19N3O2S/c1-9(18)15-12-16-10(8-21-12)11-6-5-7-17(11)13(19)20-14(2,3)4;1-12(2,3)17-11(16)15-6-4-5-9(15)8-7-18-10(13)14-8/h8,11H,5-7H2,1-4H3,(H,15,16,18);7,9H,4-6H2,1-3H3,(H2,13,14)/t11-;9-/m11/s1
InChIKeyLHKLCASPOVNHCW-DBCUKVBUSA-N
MW580.78 g/mol
LogP5.97
Rot. Bonds3

About tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate

tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate (PubChem CID 159351798) has the molecular formula C26H40N6O5S2 and a molecular weight of 580.78 g/mol. Its IUPAC name is tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
PubChem CID159351798
Molecular FormulaC26H40N6O5S2
Molecular Weight580.78 g/mol
Exact Mass580.25
IUPAC Nametert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate
SMILESCC(=O)Nc1nc([C@H]2CCCN2C(=O)OC(C)(C)C)cs1.CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1
InChIInChI=1S/C14H21N3O3S.C12H19N3O2S/c1-9(18)15-12-16-10(8-21-12)11-6-5-7-17(11)13(19)20-14(2,3)4;1-12(2,3)17-11(16)15-6-4-5-9(15)8-7-18-10(13)14-8/h8,11H,5-7H2,1-4H3,(H,15,16,18);7,9H,4-6H2,1-3H3,(H2,13,14)/t11-;9-/m11/s1
InChIKeyLHKLCASPOVNHCW-DBCUKVBUSA-N
XLogP5.97
TPSA139.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.78
LogP ≤ 55.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate with MolForge

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Related Compounds

1-[(2S)-2-(2-amino-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 124984814
1-[(2R)-2-(2-amino-1,3-thiazol-4-yl)piperidin-1-yl]ethanone
CID 124984813
tert-butyl 2-[2-(4-acetamidophenyl)-1,3-thiazol-4-yl]piperidine-1-carboxylate
CID 67359398
tert-butyl 2-(4-phenyl-1,3-thiazol-2-yl)piperidine-1-carboxylate
CID 67357840
[(2S)-2-(2-amino-1,3-thiazol-4-yl)piperidin-1-yl]-cyclobutylmethanone
CID 125020922
2-[2-(2-acetamido-1,3-thiazol-4-yl)piperidin-1-yl]acetamide
CID 155985678
tert-butyl N-[6-[(2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-3-pyridinyl]carbamate
CID 169049392
tert-butyl 2-(5-amino-1,3,4-thiadiazol-2-yl)pyrrolidine-1-carboxylate
CID 139893826
[2-(2-amino-1,3-thiazol-4-yl)pyrrolidin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 110258834
tert-butyl 2-[4-(4-cyanophenyl)-1,3-thiazol-2-yl]piperidine-1-carboxylate
CID 67358584
methyl 2-[2-[2-[1-(2-methoxy-2-oxoacetyl)pyrrolidin-2-yl]-1,3-thiazol-4-yl]pyrrolidin-1-yl]-2-oxoacetate
CID 23532314
tert-butyl 2-[5-acetamido-4-methyl-6-(4-phenoxyphenyl)-2-pyridinyl]pyrrolidine-1-carboxylate
CID 130295459

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate (CID 159351798) is tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate is CC(=O)Nc1nc([C@H]2CCCN2C(=O)OC(C)(C)C)cs1.CC(C)(C)OC(=O)N1CCC[C@@H]1c1csc(N)n1.
What is the InChIKey of tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
The InChIKey is LHKLCASPOVNHCW-DBCUKVBUSA-N. The full InChI is InChI=1S/C14H21N3O3S.C12H19N3O2S/c1-9(18)15-12-16-10(8-21-12)11-6-5-7-17(11)13(19)20-14(2,3)4;1-12(2,3)17-11(16)15-6-4-5-9(15)8-7-18-10(13)14-8/h8,11H,5-7H2,1-4H3,(H,15,16,18);7,9H,4-6H2,1-3H3,(H2,13,14)/t11-;9-/m11/s1.
What are the key properties of tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate?
tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate has a molecular weight of 580.78 g/mol, XLogP of 5.97, 3 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2R)-2-(2-acetamido-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate;tert-butyl (2R)-2-(2-amino-1,3-thiazol-4-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 159351798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).