4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

C13H19N3O3 — CID 24813269

IUPAC4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C13H19N3O3/c14-13(15)9-3-1-8(2-4-9)5-16-6-11(18)12(19)10(16)7-17/h1-4,10-12,17-19H,5-7H2,(H3,14,15)/t10-,11+,12-/m1/s1
InChIKeyURZMQRPARYJONA-GRYCIOLGSA-N
MW265.31 g/mol
LogP-1.13
Rot. Bonds4

About 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide

4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (PubChem CID 24813269) has the molecular formula C13H19N3O3 and a molecular weight of 265.31 g/mol. Its IUPAC name is 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
PubChem CID24813269
Molecular FormulaC13H19N3O3
Molecular Weight265.31 g/mol
Exact Mass265.14
IUPAC Name4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1
InChIInChI=1S/C13H19N3O3/c14-13(15)9-3-1-8(2-4-9)5-16-6-11(18)12(19)10(16)7-17/h1-4,10-12,17-19H,5-7H2,(H3,14,15)/t10-,11+,12-/m1/s1
InChIKeyURZMQRPARYJONA-GRYCIOLGSA-N
XLogP-1.13
TPSA113.80 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 5-1.13
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The IUPAC name of 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide (CID 24813269) is 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide.
What is the SMILES notation for 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The canonical SMILES for 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(CN2C[C@H](O)[C@H](O)[C@H]2CO)cc1.
What is the InChIKey of 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
The InChIKey is URZMQRPARYJONA-GRYCIOLGSA-N. The full InChI is InChI=1S/C13H19N3O3/c14-13(15)9-3-1-8(2-4-9)5-16-6-11(18)12(19)10(16)7-17/h1-4,10-12,17-19H,5-7H2,(H3,14,15)/t10-,11+,12-/m1/s1.
What are the key properties of 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide?
4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide has a molecular weight of 265.31 g/mol, XLogP of -1.13, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R,3R,4S)-3,4-dihydroxy-2-(hydroxymethyl)pyrrolidin-1-yl]methyl]benzenecarboximidamide is sourced from PubChem (CID 24813269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).