methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate

C11H17N3O2 — CID 165163530

IUPACmethyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2nccn2C)CN1
InChIInChI=1S/C11H17N3O2/c1-14-4-3-12-10(14)6-8-5-9(13-7-8)11(15)16-2/h3-4,8-9,13H,5-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyQIDFHGAQTYDDLT-GKAPJAKFSA-N
MW223.28 g/mol
LogP0.11
Rot. Bonds3

About methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate

methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate (PubChem CID 165163530) has the molecular formula C11H17N3O2 and a molecular weight of 223.28 g/mol. Its IUPAC name is methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

Compound Namemethyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
PubChem CID165163530
Molecular FormulaC11H17N3O2
Molecular Weight223.28 g/mol
Exact Mass223.13
IUPAC Namemethyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate
SMILESCOC(=O)[C@@H]1CC(Cc2nccn2C)CN1
InChIInChI=1S/C11H17N3O2/c1-14-4-3-12-10(14)6-8-5-9(13-7-8)11(15)16-2/h3-4,8-9,13H,5-7H2,1-2H3/t8?,9-/m0/s1
InChIKeyQIDFHGAQTYDDLT-GKAPJAKFSA-N
XLogP0.11
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.28
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The IUPAC name of methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate (CID 165163530) is methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate.
What is the SMILES notation for methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The canonical SMILES for methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate is COC(=O)[C@@H]1CC(Cc2nccn2C)CN1.
What is the InChIKey of methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
The InChIKey is QIDFHGAQTYDDLT-GKAPJAKFSA-N. The full InChI is InChI=1S/C11H17N3O2/c1-14-4-3-12-10(14)6-8-5-9(13-7-8)11(15)16-2/h3-4,8-9,13H,5-7H2,1-2H3/t8?,9-/m0/s1.
What are the key properties of methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate?
methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate has a molecular weight of 223.28 g/mol, XLogP of 0.11, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-4-[(1-methylimidazol-2-yl)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 165163530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).