(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol

C13H27NO3 — CID 67509603

IUPAC(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
SMILESCCCCCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-14-8-11(10-15)13(17)12(16)9-14/h11-13,15-17H,2-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeyFQBCZWBBRFJEFK-JHJVBQTASA-N
MW245.36 g/mol
LogP0.60
Rot. Bonds7

About (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol

(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol (PubChem CID 67509603) has the molecular formula C13H27NO3 and a molecular weight of 245.36 g/mol. Its IUPAC name is (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
PubChem CID67509603
Molecular FormulaC13H27NO3
Molecular Weight245.36 g/mol
Exact Mass245.20
IUPAC Name(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol
SMILESCCCCCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1
InChIInChI=1S/C13H27NO3/c1-2-3-4-5-6-7-14-8-11(10-15)13(17)12(16)9-14/h11-13,15-17H,2-10H2,1H3/t11-,12-,13-/m1/s1
InChIKeyFQBCZWBBRFJEFK-JHJVBQTASA-N
XLogP0.60
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.36
LogP ≤ 50.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol?
The IUPAC name of (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol (CID 67509603) is (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol.
What is the SMILES notation for (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol?
The canonical SMILES for (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol is CCCCCCCN1C[C@H](CO)[C@@H](O)[C@H](O)C1.
What is the InChIKey of (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol?
The InChIKey is FQBCZWBBRFJEFK-JHJVBQTASA-N. The full InChI is InChI=1S/C13H27NO3/c1-2-3-4-5-6-7-14-8-11(10-15)13(17)12(16)9-14/h11-13,15-17H,2-10H2,1H3/t11-,12-,13-/m1/s1.
What are the key properties of (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol?
(3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol has a molecular weight of 245.36 g/mol, XLogP of 0.60, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4R,5R)-1-heptyl-5-(hydroxymethyl)piperidine-3,4-diol is sourced from PubChem (CID 67509603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).