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

C15H22N2O4 — CID 58543424

IUPACN-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-10(19)16-7-12-14(20)15(21)13(9-18)17(12)8-11-5-3-2-4-6-11/h2-6,12-15,18,20-21H,7-9H2,1H3,(H,16,19)/t12-,13-,14-,15-/m1/s1
InChIKeyQWXMSRRJTIZBAY-KBUPBQIOSA-N
MW294.35 g/mol
LogP-0.91
Rot. Bonds5

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

N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 58543424) has the molecular formula C15H22N2O4 and a molecular weight of 294.35 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID58543424
Molecular FormulaC15H22N2O4
Molecular Weight294.35 g/mol
Exact Mass294.16
IUPAC NameN-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1
InChIInChI=1S/C15H22N2O4/c1-10(19)16-7-12-14(20)15(21)13(9-18)17(12)8-11-5-3-2-4-6-11/h2-6,12-15,18,20-21H,7-9H2,1H3,(H,16,19)/t12-,13-,14-,15-/m1/s1
InChIKeyQWXMSRRJTIZBAY-KBUPBQIOSA-N
XLogP-0.91
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.35
LogP ≤ 5-0.91
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)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (CID 58543424) is N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is CC(=O)NC[C@@H]1[C@@H](O)[C@H](O)[C@@H](CO)N1Cc1ccccc1.
What is the InChIKey of N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is QWXMSRRJTIZBAY-KBUPBQIOSA-N. The full InChI is InChI=1S/C15H22N2O4/c1-10(19)16-7-12-14(20)15(21)13(9-18)17(12)8-11-5-3-2-4-6-11/h2-6,12-15,18,20-21H,7-9H2,1H3,(H,16,19)/t12-,13-,14-,15-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4R,5R)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 294.35 g/mol, XLogP of -0.91, 5 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)-1-benzyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 58543424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).