(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol

C12H25NO3 — CID 118986941

IUPAC(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol
SMILESCC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO3/c1-9(2)4-3-6-13-7-5-11(15)12(16)10(13)8-14/h9-12,14-16H,3-8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyPEXRHGIILBQHBC-IJLUTSLNSA-N
MW231.34 g/mol
LogP0.21
Rot. Bonds5

About (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol

(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol (PubChem CID 118986941) has the molecular formula C12H25NO3 and a molecular weight of 231.34 g/mol. Its IUPAC name is (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol
PubChem CID118986941
Molecular FormulaC12H25NO3
Molecular Weight231.34 g/mol
Exact Mass231.18
IUPAC Name(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol
SMILESCC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO
InChIInChI=1S/C12H25NO3/c1-9(2)4-3-6-13-7-5-11(15)12(16)10(13)8-14/h9-12,14-16H,3-8H2,1-2H3/t10-,11-,12-/m1/s1
InChIKeyPEXRHGIILBQHBC-IJLUTSLNSA-N
XLogP0.21
TPSA63.93 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.34
LogP ≤ 50.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol?
The IUPAC name of (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol (CID 118986941) is (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol.
What is the SMILES notation for (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol?
The canonical SMILES for (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol is CC(C)CCCN1CC[C@@H](O)[C@H](O)[C@H]1CO.
What is the InChIKey of (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol?
The InChIKey is PEXRHGIILBQHBC-IJLUTSLNSA-N. The full InChI is InChI=1S/C12H25NO3/c1-9(2)4-3-6-13-7-5-11(15)12(16)10(13)8-14/h9-12,14-16H,3-8H2,1-2H3/t10-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol?
(2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol has a molecular weight of 231.34 g/mol, XLogP of 0.21, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R)-2-(hydroxymethyl)-1-(4-methylpentyl)piperidine-3,4-diol is sourced from PubChem (CID 118986941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).