acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol

C27H32N2O5 — CID 171321654

IUPACacetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCC(=O)O.Cc1ccc(-c2nc(CN3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C25H28N2O3.C2H4O2/c1-16-8-10-19(11-9-16)24-26-21(17(2)30-24)12-27-13-22(29)25(15-27)20(14-28)23(25)18-6-4-3-5-7-18;1-2(3)4/h3-11,20,22-23,28-29H,12-15H2,1-2H3;1H3,(H,3,4)/t20-,22-,23-,25-;/m1./s1
InChIKeyGXOGFJTWCODVDL-HAHIWBPPSA-N
MW464.56 g/mol
LogP3.62
Rot. Bonds5

About acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol

acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol (PubChem CID 171321654) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol.

Molecular Properties

Compound Nameacetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
PubChem CID171321654
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Nameacetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
SMILESCC(=O)O.Cc1ccc(-c2nc(CN3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)c(C)o2)cc1
InChIInChI=1S/C25H28N2O3.C2H4O2/c1-16-8-10-19(11-9-16)24-26-21(17(2)30-24)12-27-13-22(29)25(15-27)20(14-28)23(25)18-6-4-3-5-7-18;1-2(3)4/h3-11,20,22-23,28-29H,12-15H2,1-2H3;1H3,(H,3,4)/t20-,22-,23-,25-;/m1./s1
InChIKeyGXOGFJTWCODVDL-HAHIWBPPSA-N
XLogP3.62
TPSA107.03 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol with MolForge

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Related Compounds

(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(6-methylimidazo[1,2-a]pyridin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155509117
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]-1-methylpyridin-2-one
CID 155502223
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxylic acid
CID 178059455
1-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl]piperidin-3-ol
CID 110883667
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155506751
1-(4-acetylpiperazin-1-yl)-3-(5-methyl-2-phenyl-1,3-oxazol-4-yl)propan-1-one
CID 110647873
(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155495846
1-(4-acetylpiperazin-1-yl)-2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethanone
CID 36708636
1-[1-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]piperidin-4-yl]-2-phenylethanol
CID 45195639
2-[[2-(4-chlorophenyl)-5-methyl-1,3-oxazol-4-yl]methyl]-2-azaspiro[3.3]heptane-6-carboxamide
CID 178059497

Frequently Asked Questions

What is the IUPAC name of acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The IUPAC name of acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol (CID 171321654) is acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol.
What is the SMILES notation for acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The canonical SMILES for acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol is CC(=O)O.Cc1ccc(-c2nc(CN3C[C@@H](O)[C@@]4(C3)[C@H](CO)[C@H]4c3ccccc3)c(C)o2)cc1.
What is the InChIKey of acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
The InChIKey is GXOGFJTWCODVDL-HAHIWBPPSA-N. The full InChI is InChI=1S/C25H28N2O3.C2H4O2/c1-16-8-10-19(11-9-16)24-26-21(17(2)30-24)12-27-13-22(29)25(15-27)20(14-28)23(25)18-6-4-3-5-7-18;1-2(3)4/h3-11,20,22-23,28-29H,12-15H2,1-2H3;1H3,(H,3,4)/t20-,22-,23-,25-;/m1./s1.
What are the key properties of acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol?
acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol has a molecular weight of 464.56 g/mol, XLogP of 3.62, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;(1R,2S,3R,4S)-1-(hydroxymethyl)-6-[[5-methyl-2-(4-methylphenyl)-1,3-oxazol-4-yl]methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol is sourced from PubChem (CID 171321654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).