(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

C13H23N3O2 — CID 72865391

IUPAC(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2ncc[nH]2)CC1(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2)9-16(8-11-14-5-6-15-11)7-4-13(12,17)10-18-3/h5-6,17H,4,7-10H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyIHLWFVHQOCXODG-CYBMUJFWSA-N
MW253.35 g/mol
LogP1.02
Rot. Bonds4

About (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol

(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (PubChem CID 72865391) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.

Molecular Properties

Compound Name(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
PubChem CID72865391
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol
SMILESCOC[C@]1(O)CCN(Cc2ncc[nH]2)CC1(C)C
InChIInChI=1S/C13H23N3O2/c1-12(2)9-16(8-11-14-5-6-15-11)7-4-13(12,17)10-18-3/h5-6,17H,4,7-10H2,1-3H3,(H,14,15)/t13-/m1/s1
InChIKeyIHLWFVHQOCXODG-CYBMUJFWSA-N
XLogP1.02
TPSA61.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The IUPAC name of (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol (CID 72865391) is (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol.
What is the SMILES notation for (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The canonical SMILES for (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is COC[C@]1(O)CCN(Cc2ncc[nH]2)CC1(C)C.
What is the InChIKey of (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
The InChIKey is IHLWFVHQOCXODG-CYBMUJFWSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-12(2)9-16(8-11-14-5-6-15-11)7-4-13(12,17)10-18-3/h5-6,17H,4,7-10H2,1-3H3,(H,14,15)/t13-/m1/s1.
What are the key properties of (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol?
(4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol has a molecular weight of 253.35 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-(1H-imidazol-2-ylmethyl)-4-(methoxymethyl)-3,3-dimethylpiperidin-4-ol is sourced from PubChem (CID 72865391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).