(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol

C14H23N3O2 — CID 133131543

IUPAC(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol
SMILESCC(C)c1nccc(CN2CC[C@@H](CO)[C@@H](O)C2)n1
InChIInChI=1S/C14H23N3O2/c1-10(2)14-15-5-3-12(16-14)7-17-6-4-11(9-18)13(19)8-17/h3,5,10-11,13,18-19H,4,6-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyOBUNHTNRBKOZJV-AAEUAGOBSA-N
MW265.36 g/mol
LogP0.78
Rot. Bonds4

About (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol

(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol (PubChem CID 133131543) has the molecular formula C14H23N3O2 and a molecular weight of 265.36 g/mol. Its IUPAC name is (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol.

Molecular Properties

Compound Name(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol
PubChem CID133131543
Molecular FormulaC14H23N3O2
Molecular Weight265.36 g/mol
Exact Mass265.18
IUPAC Name(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol
SMILESCC(C)c1nccc(CN2CC[C@@H](CO)[C@@H](O)C2)n1
InChIInChI=1S/C14H23N3O2/c1-10(2)14-15-5-3-12(16-14)7-17-6-4-11(9-18)13(19)8-17/h3,5,10-11,13,18-19H,4,6-9H2,1-2H3/t11-,13-/m0/s1
InChIKeyOBUNHTNRBKOZJV-AAEUAGOBSA-N
XLogP0.78
TPSA69.48 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.36
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
The IUPAC name of (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol (CID 133131543) is (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol.
What is the SMILES notation for (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
The canonical SMILES for (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol is CC(C)c1nccc(CN2CC[C@@H](CO)[C@@H](O)C2)n1.
What is the InChIKey of (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
The InChIKey is OBUNHTNRBKOZJV-AAEUAGOBSA-N. The full InChI is InChI=1S/C14H23N3O2/c1-10(2)14-15-5-3-12(16-14)7-17-6-4-11(9-18)13(19)8-17/h3,5,10-11,13,18-19H,4,6-9H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol?
(3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol has a molecular weight of 265.36 g/mol, XLogP of 0.78, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R,4S)-4-(hydroxymethyl)-1-[(2-propan-2-ylpyrimidin-4-yl)methyl]piperidin-3-ol is sourced from PubChem (CID 133131543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).