(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol

C9H15N3O2 — CID 162662732

IUPAC(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
SMILESOC[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1O
InChIInChI=1S/C9H15N3O2/c13-6-7-3-12(4-8(7)14)5-9-10-1-2-11-9/h1-2,7-8,13-14H,3-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyDOYQWOHVNFYPHV-SFYZADRCSA-N
MW197.24 g/mol
LogP-0.81
Rot. Bonds3

About (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol

(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol (PubChem CID 162662732) has the molecular formula C9H15N3O2 and a molecular weight of 197.24 g/mol. Its IUPAC name is (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol.

Molecular Properties

Compound Name(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
PubChem CID162662732
Molecular FormulaC9H15N3O2
Molecular Weight197.24 g/mol
Exact Mass197.12
IUPAC Name(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol
SMILESOC[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1O
InChIInChI=1S/C9H15N3O2/c13-6-7-3-12(4-8(7)14)5-9-10-1-2-11-9/h1-2,7-8,13-14H,3-6H2,(H,10,11)/t7-,8+/m1/s1
InChIKeyDOYQWOHVNFYPHV-SFYZADRCSA-N
XLogP-0.81
TPSA72.38 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.24
LogP ≤ 5-0.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The IUPAC name of (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol (CID 162662732) is (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol.
What is the SMILES notation for (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The canonical SMILES for (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol is OC[C@H]1CN(Cc2ncc[nH]2)C[C@@H]1O.
What is the InChIKey of (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
The InChIKey is DOYQWOHVNFYPHV-SFYZADRCSA-N. The full InChI is InChI=1S/C9H15N3O2/c13-6-7-3-12(4-8(7)14)5-9-10-1-2-11-9/h1-2,7-8,13-14H,3-6H2,(H,10,11)/t7-,8+/m1/s1.
What are the key properties of (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol?
(3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol has a molecular weight of 197.24 g/mol, XLogP of -0.81, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R)-4-(hydroxymethyl)-1-(1H-imidazol-2-ylmethyl)pyrrolidin-3-ol is sourced from PubChem (CID 162662732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).