(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol

C9H14N2O3 — CID 46865468

IUPAC(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](c2ccc[nH]2)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14N2O3/c12-4-6-8(13)9(14)7(11-6)5-2-1-3-10-5/h1-3,6-14H,4H2/t6-,7-,8-,9-/m0/s1
InChIKeyZSXLUYKFGOLDQN-JBDRJPRFSA-N
MW198.22 g/mol
LogP-1.26
Rot. Bonds2

About (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol

(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol (PubChem CID 46865468) has the molecular formula C9H14N2O3 and a molecular weight of 198.22 g/mol. Its IUPAC name is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol.

Molecular Properties

Compound Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol
PubChem CID46865468
Molecular FormulaC9H14N2O3
Molecular Weight198.22 g/mol
Exact Mass198.10
IUPAC Name(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol
SMILESOC[C@@H]1N[C@@H](c2ccc[nH]2)[C@H](O)[C@H]1O
InChIInChI=1S/C9H14N2O3/c12-4-6-8(13)9(14)7(11-6)5-2-1-3-10-5/h1-3,6-14H,4H2/t6-,7-,8-,9-/m0/s1
InChIKeyZSXLUYKFGOLDQN-JBDRJPRFSA-N
XLogP-1.26
TPSA88.51 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.22
LogP ≤ 5-1.26
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol?
The IUPAC name of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol (CID 46865468) is (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol.
What is the SMILES notation for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol?
The canonical SMILES for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol is OC[C@@H]1N[C@@H](c2ccc[nH]2)[C@H](O)[C@H]1O.
What is the InChIKey of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol?
The InChIKey is ZSXLUYKFGOLDQN-JBDRJPRFSA-N. The full InChI is InChI=1S/C9H14N2O3/c12-4-6-8(13)9(14)7(11-6)5-2-1-3-10-5/h1-3,6-14H,4H2/t6-,7-,8-,9-/m0/s1.
What are the key properties of (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol?
(2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol has a molecular weight of 198.22 g/mol, XLogP of -1.26, 2 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4S,5S)-2-(hydroxymethyl)-5-(1H-pyrrol-2-yl)pyrrolidine-3,4-diol is sourced from PubChem (CID 46865468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).