N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide

C9H18N2O4 — CID 10704029

IUPACN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C
InChIInChI=1S/C9H18N2O4/c1-5(13)10-3-6-8(14)9(15)7(4-12)11(6)2/h6-9,12,14-15H,3-4H2,1-2H3,(H,10,13)/t6-,7-,8-,9-/m1/s1
InChIKeyGUYSAAUIAYZIMA-FNCVBFRFSA-N
MW218.25 g/mol
LogP-2.48
Rot. Bonds3

About N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide

N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide (PubChem CID 10704029) has the molecular formula C9H18N2O4 and a molecular weight of 218.25 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide
PubChem CID10704029
Molecular FormulaC9H18N2O4
Molecular Weight218.25 g/mol
Exact Mass218.13
IUPAC NameN-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C
InChIInChI=1S/C9H18N2O4/c1-5(13)10-3-6-8(14)9(15)7(4-12)11(6)2/h6-9,12,14-15H,3-4H2,1-2H3,(H,10,13)/t6-,7-,8-,9-/m1/s1
InChIKeyGUYSAAUIAYZIMA-FNCVBFRFSA-N
XLogP-2.48
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.25
LogP ≤ 5-2.48
H-Bond Donors ≤ 54
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)-1-methylpyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide (CID 10704029) is N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1C.
What is the InChIKey of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide?
The InChIKey is GUYSAAUIAYZIMA-FNCVBFRFSA-N. The full InChI is InChI=1S/C9H18N2O4/c1-5(13)10-3-6-8(14)9(15)7(4-12)11(6)2/h6-9,12,14-15H,3-4H2,1-2H3,(H,10,13)/t6-,7-,8-,9-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-1-methylpyrrolidin-2-yl]methyl]acetamide has a molecular weight of 218.25 g/mol, XLogP of -2.48, 3 rotatable bonds, 4 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)-1-methylpyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 10704029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).