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

C14H28N2O4 — CID 15959284

IUPACN-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O
InChIInChI=1S/C14H28N2O4/c1-3-4-5-6-7-16-11(8-15-10(2)18)13(19)14(20)12(16)9-17/h11-14,17,19-20H,3-9H2,1-2H3,(H,15,18)/t11-,12-,13-,14-/m1/s1
InChIKeyRSTPAEUQHIWUPF-AAVRWANBSA-N
MW288.39 g/mol
LogP-0.53
Rot. Bonds8

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

N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (PubChem CID 15959284) has the molecular formula C14H28N2O4 and a molecular weight of 288.39 g/mol. Its IUPAC name is N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.

Molecular Properties

Compound NameN-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
PubChem CID15959284
Molecular FormulaC14H28N2O4
Molecular Weight288.39 g/mol
Exact Mass288.20
IUPAC NameN-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide
SMILESCCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O
InChIInChI=1S/C14H28N2O4/c1-3-4-5-6-7-16-11(8-15-10(2)18)13(19)14(20)12(16)9-17/h11-14,17,19-20H,3-9H2,1-2H3,(H,15,18)/t11-,12-,13-,14-/m1/s1
InChIKeyRSTPAEUQHIWUPF-AAVRWANBSA-N
XLogP-0.53
TPSA93.03 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.39
LogP ≤ 5-0.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The IUPAC name of N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide (CID 15959284) is N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide.
What is the SMILES notation for N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The canonical SMILES for N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is CCCCCCN1[C@H](CO)[C@@H](O)[C@H](O)[C@H]1CNC(C)=O.
What is the InChIKey of N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
The InChIKey is RSTPAEUQHIWUPF-AAVRWANBSA-N. The full InChI is InChI=1S/C14H28N2O4/c1-3-4-5-6-7-16-11(8-15-10(2)18)13(19)14(20)12(16)9-17/h11-14,17,19-20H,3-9H2,1-2H3,(H,15,18)/t11-,12-,13-,14-/m1/s1.
What are the key properties of N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide?
N-[[(2R,3R,4R,5R)-1-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide has a molecular weight of 288.39 g/mol, XLogP of -0.53, 8 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-hexyl-3,4-dihydroxy-5-(hydroxymethyl)pyrrolidin-2-yl]methyl]acetamide is sourced from PubChem (CID 15959284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).