N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide

C15H24N3O4+ — CID 24916937

IUPACN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/p+1/t11-,12-,13-,14-/m1/s1
InChIKeyOULLPOCYJLHTGG-AAVRWANBSA-O
MW310.37 g/mol
LogP-2.49
Rot. Bonds5

About N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide

N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide (PubChem CID 24916937) has the molecular formula C15H24N3O4+ and a molecular weight of 310.37 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide
PubChem CID24916937
Molecular FormulaC15H24N3O4+
Molecular Weight310.37 g/mol
Exact Mass310.18
IUPAC NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide
SMILESCN(C)c1ccc(C(=O)NC[C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1
InChIInChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/p+1/t11-,12-,13-,14-/m1/s1
InChIKeyOULLPOCYJLHTGG-AAVRWANBSA-O
XLogP-2.49
TPSA109.64 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.37
LogP ≤ 5-2.49
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide (CID 24916937) is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide is CN(C)c1ccc(C(=O)NC[C@H]2[NH2+][C@H](CO)[C@@H](O)[C@@H]2O)cc1.
What is the InChIKey of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide?
The InChIKey is OULLPOCYJLHTGG-AAVRWANBSA-O. The full InChI is InChI=1S/C15H23N3O4/c1-18(2)10-5-3-9(4-6-10)15(22)16-7-11-13(20)14(21)12(8-19)17-11/h3-6,11-14,17,19-21H,7-8H2,1-2H3,(H,16,22)/p+1/t11-,12-,13-,14-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide?
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide has a molecular weight of 310.37 g/mol, XLogP of -2.49, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-1-ium-2-yl]methyl]-4-(dimethylamino)benzamide is sourced from PubChem (CID 24916937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).