methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate

C13H21N3O2 — CID 104942728

IUPACmethyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate
SMILESCOC(=O)C(C(C)C)n1cncc1[C@@H]1CCCN1
InChIInChI=1S/C13H21N3O2/c1-9(2)12(13(17)18-3)16-8-14-7-11(16)10-5-4-6-15-10/h7-10,12,15H,4-6H2,1-3H3/t10-,12?/m0/s1
InChIKeyFQDWEZGKTHOPET-NUHJPDEHSA-N
MW251.33 g/mol
LogP1.68
Rot. Bonds4

About methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate

methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate (PubChem CID 104942728) has the molecular formula C13H21N3O2 and a molecular weight of 251.33 g/mol. Its IUPAC name is methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate.

Molecular Properties

Compound Namemethyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate
PubChem CID104942728
Molecular FormulaC13H21N3O2
Molecular Weight251.33 g/mol
Exact Mass251.16
IUPAC Namemethyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate
SMILESCOC(=O)C(C(C)C)n1cncc1[C@@H]1CCCN1
InChIInChI=1S/C13H21N3O2/c1-9(2)12(13(17)18-3)16-8-14-7-11(16)10-5-4-6-15-10/h7-10,12,15H,4-6H2,1-3H3/t10-,12?/m0/s1
InChIKeyFQDWEZGKTHOPET-NUHJPDEHSA-N
XLogP1.68
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.33
LogP ≤ 51.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate?
The IUPAC name of methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate (CID 104942728) is methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate.
What is the SMILES notation for methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate?
The canonical SMILES for methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate is COC(=O)C(C(C)C)n1cncc1[C@@H]1CCCN1.
What is the InChIKey of methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate?
The InChIKey is FQDWEZGKTHOPET-NUHJPDEHSA-N. The full InChI is InChI=1S/C13H21N3O2/c1-9(2)12(13(17)18-3)16-8-14-7-11(16)10-5-4-6-15-10/h7-10,12,15H,4-6H2,1-3H3/t10-,12?/m0/s1.
What are the key properties of methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate?
methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate has a molecular weight of 251.33 g/mol, XLogP of 1.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-2-[5-[(2S)-pyrrolidin-2-yl]imidazol-1-yl]butanoate is sourced from PubChem (CID 104942728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).