(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol

C9H16N4O2 — CID 45093274

IUPAC(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCn1ccnc1
InChIInChI=1S/C9H16N4O2/c14-8-4-12-7(9(8)15)3-11-6-13-2-1-10-5-13/h1-2,5,7-9,11-12,14-15H,3-4,6H2/t7-,8+,9-/m1/s1
InChIKeyAXLGCGSOTAFBLX-HRDYMLBCSA-N
MW212.25 g/mol
LogP-1.88
Rot. Bonds4

About (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol (PubChem CID 45093274) has the molecular formula C9H16N4O2 and a molecular weight of 212.25 g/mol. Its IUPAC name is (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol
PubChem CID45093274
Molecular FormulaC9H16N4O2
Molecular Weight212.25 g/mol
Exact Mass212.13
IUPAC Name(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol
SMILESO[C@H]1[C@@H](O)CN[C@@H]1CNCn1ccnc1
InChIInChI=1S/C9H16N4O2/c14-8-4-12-7(9(8)15)3-11-6-13-2-1-10-5-13/h1-2,5,7-9,11-12,14-15H,3-4,6H2/t7-,8+,9-/m1/s1
InChIKeyAXLGCGSOTAFBLX-HRDYMLBCSA-N
XLogP-1.88
TPSA82.34 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 5-1.88
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol (CID 45093274) is (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol is O[C@H]1[C@@H](O)CN[C@@H]1CNCn1ccnc1.
What is the InChIKey of (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol?
The InChIKey is AXLGCGSOTAFBLX-HRDYMLBCSA-N. The full InChI is InChI=1S/C9H16N4O2/c14-8-4-12-7(9(8)15)3-11-6-13-2-1-10-5-13/h1-2,5,7-9,11-12,14-15H,3-4,6H2/t7-,8+,9-/m1/s1.
What are the key properties of (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol has a molecular weight of 212.25 g/mol, XLogP of -1.88, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-[(imidazol-1-ylmethylamino)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 45093274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).