tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

C13H19N3O3 — CID 14061183

IUPACtert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h6,8-10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyVGWZCHQEHLWTQY-JTQLQIEISA-N
MW265.31 g/mol
LogP1.92
Rot. Bonds1

About tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (PubChem CID 14061183) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
PubChem CID14061183
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Nametert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1
InChIInChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h6,8-10H,4-5,7H2,1-3H3/t10-/m0/s1
InChIKeyVGWZCHQEHLWTQY-JTQLQIEISA-N
XLogP1.92
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-(4-Imidazol-1-ylbut-2-ynyl)-5-methylpyrrolidin-2-one
CID 15065554
N-[N-(t-butoxycarbonyl)alanyl]imidazole
CID 11528833
tert-butyl (2R)-2-(1H-imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 95186480
N,N-dimethyl-1-[3-(2-methylimidazol-1-yl)propyl]pyrrolidine-2-carboxamide
CID 71846554
(7aS)-2-[[1-(2-methylpropyl)imidazol-2-yl]methyl]-5,6,7,7a-tetrahydropyrrolo[1,2-c]imidazole-1,3-dione
CID 99781689
(2R)-N~1~-[(1-isopropyl-1H-imidazol-2-yl)methyl]pyrrolidine-1,2-dicarboxamide
CID 122571974
4-Fluoro-1-(3-imidazol-1-ylpropyl)-5-methylpyrrolidine-2,3-dione
CID 123354663
tert-butyl N-(5,5,5-trifluoro-1-imidazol-1-yl-1-oxopentan-2-yl)carbamate
CID 153615147
tert-butyl (2S,4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 162718510
tert-butyl (4R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 163388638
Tert-butyl 4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 175441240
tert-butyl (2R)-4-fluoro-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate
CID 175441242

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate (CID 14061183) is tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1C(=O)n1ccnc1.
What is the InChIKey of tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
The InChIKey is VGWZCHQEHLWTQY-JTQLQIEISA-N. The full InChI is InChI=1S/C13H19N3O3/c1-13(2,3)19-12(18)16-7-4-5-10(16)11(17)15-8-6-14-9-15/h6,8-10H,4-5,7H2,1-3H3/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate has a molecular weight of 265.31 g/mol, XLogP of 1.92, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(imidazole-1-carbonyl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 14061183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).