(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol

C15H30ClNO3 — CID 173327207

IUPAC(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
SMILESCCCCCCCCCN1C[C@H](Cl)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C15H30ClNO3/c1-2-3-4-5-6-7-8-9-17-10-12(16)14(19)15(20)13(17)11-18/h12-15,18-20H,2-11H2,1H3/t12-,13?,14+,15+/m0/s1
InChIKeyXEVIRJFPEOYRRO-LJKOUDNXSA-N
MW307.86 g/mol
LogP1.74
Rot. Bonds9

About (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol

(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol (PubChem CID 173327207) has the molecular formula C15H30ClNO3 and a molecular weight of 307.86 g/mol. Its IUPAC name is (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
PubChem CID173327207
Molecular FormulaC15H30ClNO3
Molecular Weight307.86 g/mol
Exact Mass307.19
IUPAC Name(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol
SMILESCCCCCCCCCN1C[C@H](Cl)[C@@H](O)[C@H](O)C1CO
InChIInChI=1S/C15H30ClNO3/c1-2-3-4-5-6-7-8-9-17-10-12(16)14(19)15(20)13(17)11-18/h12-15,18-20H,2-11H2,1H3/t12-,13?,14+,15+/m0/s1
InChIKeyXEVIRJFPEOYRRO-LJKOUDNXSA-N
XLogP1.74
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.86
LogP ≤ 51.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol?
The IUPAC name of (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol (CID 173327207) is (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol.
What is the SMILES notation for (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol?
The canonical SMILES for (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol is CCCCCCCCCN1C[C@H](Cl)[C@@H](O)[C@H](O)C1CO.
What is the InChIKey of (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol?
The InChIKey is XEVIRJFPEOYRRO-LJKOUDNXSA-N. The full InChI is InChI=1S/C15H30ClNO3/c1-2-3-4-5-6-7-8-9-17-10-12(16)14(19)15(20)13(17)11-18/h12-15,18-20H,2-11H2,1H3/t12-,13?,14+,15+/m0/s1.
What are the key properties of (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol?
(3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol has a molecular weight of 307.86 g/mol, XLogP of 1.74, 9 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S,5S)-5-chloro-2-(hydroxymethyl)-1-nonylpiperidine-3,4-diol is sourced from PubChem (CID 173327207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).