(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol

C8H13N3O2 — CID 58069802

IUPAC(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol
SMILESO[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1O
InChIInChI=1S/C8H13N3O2/c12-7-3-11(4-8(7)13)2-6-1-9-5-10-6/h1,5,7-8,12-13H,2-4H2,(H,9,10)/t7-,8-/m0/s1
InChIKeyYIOAQXFUABACCR-YUMQZZPRSA-N
MW183.21 g/mol
LogP-1.05
Rot. Bonds2

About (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol

(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol (PubChem CID 58069802) has the molecular formula C8H13N3O2 and a molecular weight of 183.21 g/mol. Its IUPAC name is (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol
PubChem CID58069802
Molecular FormulaC8H13N3O2
Molecular Weight183.21 g/mol
Exact Mass183.10
IUPAC Name(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol
SMILESO[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1O
InChIInChI=1S/C8H13N3O2/c12-7-3-11(4-8(7)13)2-6-1-9-5-10-6/h1,5,7-8,12-13H,2-4H2,(H,9,10)/t7-,8-/m0/s1
InChIKeyYIOAQXFUABACCR-YUMQZZPRSA-N
XLogP-1.05
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 5-1.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol?
The IUPAC name of (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol (CID 58069802) is (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol.
What is the SMILES notation for (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol?
The canonical SMILES for (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol is O[C@H]1CN(Cc2cnc[nH]2)C[C@@H]1O.
What is the InChIKey of (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol?
The InChIKey is YIOAQXFUABACCR-YUMQZZPRSA-N. The full InChI is InChI=1S/C8H13N3O2/c12-7-3-11(4-8(7)13)2-6-1-9-5-10-6/h1,5,7-8,12-13H,2-4H2,(H,9,10)/t7-,8-/m0/s1.
What are the key properties of (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol?
(3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol has a molecular weight of 183.21 g/mol, XLogP of -1.05, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,4S)-1-(1H-imidazol-5-ylmethyl)pyrrolidine-3,4-diol is sourced from PubChem (CID 58069802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).