(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol

C14H19N3O3 — CID 44568627

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1c(CN2C[C@H](O)[C@H](O)[C@H]2CO)nc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-16-10-5-3-2-4-9(10)15-13(16)7-17-6-12(19)14(20)11(17)8-18/h2-5,11-12,14,18-20H,6-8H2,1H3/t11-,12+,14-/m1/s1
InChIKeyKJIDXMUFCYWOOR-MBNYWOFBSA-N
MW277.32 g/mol
LogP-0.53
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 44568627) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol
PubChem CID44568627
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1c(CN2C[C@H](O)[C@H](O)[C@H]2CO)nc2ccccc21
InChIInChI=1S/C14H19N3O3/c1-16-10-5-3-2-4-9(10)15-13(16)7-17-6-12(19)14(20)11(17)8-18/h2-5,11-12,14,18-20H,6-8H2,1H3/t11-,12+,14-/m1/s1
InChIKeyKJIDXMUFCYWOOR-MBNYWOFBSA-N
XLogP-0.53
TPSA81.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 5-0.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol (CID 44568627) is (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol is Cn1c(CN2C[C@H](O)[C@H](O)[C@H]2CO)nc2ccccc21.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is KJIDXMUFCYWOOR-MBNYWOFBSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-16-10-5-3-2-4-9(10)15-13(16)7-17-6-12(19)14(20)11(17)8-18/h2-5,11-12,14,18-20H,6-8H2,1H3/t11-,12+,14-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 277.32 g/mol, XLogP of -0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 44568627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).