(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol

C13H23N3O2 — CID 70646074

IUPAC(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol
SMILESCC(C)(C)C1C[C@H](O)[C@@H](CNCc2cnc[nH]2)O1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-4-10(17)11(18-12)7-14-5-9-6-15-8-16-9/h6,8,10-12,14,17H,4-5,7H2,1-3H3,(H,15,16)/t10-,11+,12?/m0/s1
InChIKeyQRGOHGMDHWYBLD-WIKAKEFZSA-N
MW253.35 g/mol
LogP1.06
Rot. Bonds4

About (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol

(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol (PubChem CID 70646074) has the molecular formula C13H23N3O2 and a molecular weight of 253.35 g/mol. Its IUPAC name is (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol
PubChem CID70646074
Molecular FormulaC13H23N3O2
Molecular Weight253.35 g/mol
Exact Mass253.18
IUPAC Name(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol
SMILESCC(C)(C)C1C[C@H](O)[C@@H](CNCc2cnc[nH]2)O1
InChIInChI=1S/C13H23N3O2/c1-13(2,3)12-4-10(17)11(18-12)7-14-5-9-6-15-8-16-9/h6,8,10-12,14,17H,4-5,7H2,1-3H3,(H,15,16)/t10-,11+,12?/m0/s1
InChIKeyQRGOHGMDHWYBLD-WIKAKEFZSA-N
XLogP1.06
TPSA70.17 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol?
The IUPAC name of (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol (CID 70646074) is (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol.
What is the SMILES notation for (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol?
The canonical SMILES for (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol is CC(C)(C)C1C[C@H](O)[C@@H](CNCc2cnc[nH]2)O1.
What is the InChIKey of (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol?
The InChIKey is QRGOHGMDHWYBLD-WIKAKEFZSA-N. The full InChI is InChI=1S/C13H23N3O2/c1-13(2,3)12-4-10(17)11(18-12)7-14-5-9-6-15-8-16-9/h6,8,10-12,14,17H,4-5,7H2,1-3H3,(H,15,16)/t10-,11+,12?/m0/s1.
What are the key properties of (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol?
(2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol has a molecular weight of 253.35 g/mol, XLogP of 1.06, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S)-5-tert-butyl-2-[(1H-imidazol-5-ylmethylamino)methyl]oxolan-3-ol is sourced from PubChem (CID 70646074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).