nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate

C16H31NO6 — CID 44560308

IUPACnonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H31NO6/c1-2-3-4-5-6-7-8-9-23-16(22)17-10-13(19)15(21)14(20)12(17)11-18/h12-15,18-21H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyZDKHIJYWALSAFU-LXTVHRRPSA-N
MW333.43 g/mol
LogP0.63
Rot. Bonds9

About nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate

nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate (PubChem CID 44560308) has the molecular formula C16H31NO6 and a molecular weight of 333.43 g/mol. Its IUPAC name is nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate.

Molecular Properties

Compound Namenonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
PubChem CID44560308
Molecular FormulaC16H31NO6
Molecular Weight333.43 g/mol
Exact Mass333.22
IUPAC Namenonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate
SMILESCCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C16H31NO6/c1-2-3-4-5-6-7-8-9-23-16(22)17-10-13(19)15(21)14(20)12(17)11-18/h12-15,18-21H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1
InChIKeyZDKHIJYWALSAFU-LXTVHRRPSA-N
XLogP0.63
TPSA110.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.43
LogP ≤ 50.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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 nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The IUPAC name of nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate (CID 44560308) is nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate.
What is the SMILES notation for nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The canonical SMILES for nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate is CCCCCCCCCOC(=O)N1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate?
The InChIKey is ZDKHIJYWALSAFU-LXTVHRRPSA-N. The full InChI is InChI=1S/C16H31NO6/c1-2-3-4-5-6-7-8-9-23-16(22)17-10-13(19)15(21)14(20)12(17)11-18/h12-15,18-21H,2-11H2,1H3/t12-,13+,14-,15-/m1/s1.
What are the key properties of nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate?
nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate has a molecular weight of 333.43 g/mol, XLogP of 0.63, 9 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for nonyl (2R,3R,4R,5S)-3,4,5-trihydroxy-2-(hydroxymethyl)piperidine-1-carboxylate is sourced from PubChem (CID 44560308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).