(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol

C13H18N4O3 — CID 44568628

IUPAC(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1nnc2cc(CN3C[C@H](O)[C@H](O)[C@H]3CO)ccc21
InChIInChI=1S/C13H18N4O3/c1-16-10-3-2-8(4-9(10)14-15-16)5-17-6-12(19)13(20)11(17)7-18/h2-4,11-13,18-20H,5-7H2,1H3/t11-,12+,13-/m1/s1
InChIKeyQHUJBBNLFXQUGS-FRRDWIJNSA-N
MW278.31 g/mol
LogP-1.13
Rot. Bonds3

About (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol

(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol (PubChem CID 44568628) has the molecular formula C13H18N4O3 and a molecular weight of 278.31 g/mol. Its IUPAC name is (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol
PubChem CID44568628
Molecular FormulaC13H18N4O3
Molecular Weight278.31 g/mol
Exact Mass278.14
IUPAC Name(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol
SMILESCn1nnc2cc(CN3C[C@H](O)[C@H](O)[C@H]3CO)ccc21
InChIInChI=1S/C13H18N4O3/c1-16-10-3-2-8(4-9(10)14-15-16)5-17-6-12(19)13(20)11(17)7-18/h2-4,11-13,18-20H,5-7H2,1H3/t11-,12+,13-/m1/s1
InChIKeyQHUJBBNLFXQUGS-FRRDWIJNSA-N
XLogP-1.13
TPSA94.64 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol?
The IUPAC name of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol (CID 44568628) is (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol.
What is the SMILES notation for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol?
The canonical SMILES for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol is Cn1nnc2cc(CN3C[C@H](O)[C@H](O)[C@H]3CO)ccc21.
What is the InChIKey of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol?
The InChIKey is QHUJBBNLFXQUGS-FRRDWIJNSA-N. The full InChI is InChI=1S/C13H18N4O3/c1-16-10-3-2-8(4-9(10)14-15-16)5-17-6-12(19)13(20)11(17)7-18/h2-4,11-13,18-20H,5-7H2,1H3/t11-,12+,13-/m1/s1.
What are the key properties of (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol?
(2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol has a molecular weight of 278.31 g/mol, XLogP of -1.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S)-2-(hydroxymethyl)-1-[(1-methylbenzotriazol-5-yl)methyl]pyrrolidine-3,4-diol is sourced from PubChem (CID 44568628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).