tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate

C12H19N3O2 — CID 114986170

IUPACtert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cnc[nH]1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-8-14-9/h7-8,10H,4-6H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyNJISMPAWZPTKEK-JTQLQIEISA-N
MW237.30 g/mol
LogP2.48
Rot. Bonds1

About tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate

tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate (PubChem CID 114986170) has the molecular formula C12H19N3O2 and a molecular weight of 237.30 g/mol. Its IUPAC name is tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
PubChem CID114986170
Molecular FormulaC12H19N3O2
Molecular Weight237.30 g/mol
Exact Mass237.15
IUPAC Nametert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCC[C@H]1c1cnc[nH]1
InChIInChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-8-14-9/h7-8,10H,4-6H2,1-3H3,(H,13,14)/t10-/m0/s1
InChIKeyNJISMPAWZPTKEK-JTQLQIEISA-N
XLogP2.48
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.30
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The IUPAC name of tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate (CID 114986170) is tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate.
What is the SMILES notation for tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The canonical SMILES for tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate is CC(C)(C)OC(=O)N1CCC[C@H]1c1cnc[nH]1.
What is the InChIKey of tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
The InChIKey is NJISMPAWZPTKEK-JTQLQIEISA-N. The full InChI is InChI=1S/C12H19N3O2/c1-12(2,3)17-11(16)15-6-4-5-10(15)9-7-13-8-14-9/h7-8,10H,4-6H2,1-3H3,(H,13,14)/t10-/m0/s1.
What are the key properties of tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate?
tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate has a molecular weight of 237.30 g/mol, XLogP of 2.48, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (2S)-2-(1H-imidazol-5-yl)pyrrolidine-1-carboxylate is sourced from PubChem (CID 114986170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).