(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

C20H26N2O3 — CID 70746644

IUPAC(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1cc(-c3ccc(C)cc3)no1)CC2
InChIInChI=1S/C20H26N2O3/c1-14-3-5-15(6-4-14)17-11-16(25-21-17)13-22-9-7-20(8-10-22)18(23)12-19(20)24-2/h3-6,11,18-19,23H,7-10,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyBWUIDJRSNHKVBK-MOPGFXCFSA-N
MW342.44 g/mol
LogP3.01
Rot. Bonds4

About (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol

(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (PubChem CID 70746644) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.

Molecular Properties

Compound Name(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
PubChem CID70746644
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol
SMILESCO[C@H]1C[C@@H](O)C12CCN(Cc1cc(-c3ccc(C)cc3)no1)CC2
InChIInChI=1S/C20H26N2O3/c1-14-3-5-15(6-4-14)17-11-16(25-21-17)13-22-9-7-20(8-10-22)18(23)12-19(20)24-2/h3-6,11,18-19,23H,7-10,12-13H2,1-2H3/t18-,19+/m1/s1
InChIKeyBWUIDJRSNHKVBK-MOPGFXCFSA-N
XLogP3.01
TPSA58.73 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The IUPAC name of (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol (CID 70746644) is (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol.
What is the SMILES notation for (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The canonical SMILES for (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is CO[C@H]1C[C@@H](O)C12CCN(Cc1cc(-c3ccc(C)cc3)no1)CC2.
What is the InChIKey of (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
The InChIKey is BWUIDJRSNHKVBK-MOPGFXCFSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-14-3-5-15(6-4-14)17-11-16(25-21-17)13-22-9-7-20(8-10-22)18(23)12-19(20)24-2/h3-6,11,18-19,23H,7-10,12-13H2,1-2H3/t18-,19+/m1/s1.
What are the key properties of (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol?
(1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol has a molecular weight of 342.44 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,3S)-3-methoxy-7-[[3-(4-methylphenyl)-1,2-oxazol-5-yl]methyl]-7-azaspiro[3.5]nonan-1-ol is sourced from PubChem (CID 70746644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).