methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate

C22H25NO4 — CID 155492222

IUPACmethyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1
InChIInChI=1S/C22H25NO4/c1-27-21(26)17-9-5-6-15(10-17)11-23-12-19(25)22(14-23)18(13-24)20(22)16-7-3-2-4-8-16/h2-10,18-20,24-25H,11-14H2,1H3/t18-,19+,20-,22-/m1/s1
InChIKeyHIFOWVWIMWGLMO-XAPVIXHLSA-N
MW367.45 g/mol
LogP2.04
Rot. Bonds5

About methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate

methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate (PubChem CID 155492222) has the molecular formula C22H25NO4 and a molecular weight of 367.45 g/mol. Its IUPAC name is methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
PubChem CID155492222
Molecular FormulaC22H25NO4
Molecular Weight367.45 g/mol
Exact Mass367.18
IUPAC Namemethyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
SMILESCOC(=O)c1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1
InChIInChI=1S/C22H25NO4/c1-27-21(26)17-9-5-6-15(10-17)11-23-12-19(25)22(14-23)18(13-24)20(22)16-7-3-2-4-8-16/h2-10,18-20,24-25H,11-14H2,1H3/t18-,19+,20-,22-/m1/s1
InChIKeyHIFOWVWIMWGLMO-XAPVIXHLSA-N
XLogP2.04
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
CID 155507554
(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155495846
(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-(4-methoxy-3-methylphenyl)methanone
CID 155501756
(1R,2S,3R,4S)-1-(hydroxymethyl)-2-phenyl-6-(pyrazolo[1,5-a]pyridin-7-ylmethyl)-6-azaspiro[2.4]heptan-4-ol
CID 155509933
3-[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptane-6-carbonyl]benzonitrile
CID 155509367
N-[[(1R,2S,3R,4S)-4-hydroxy-2-phenyl-6-(pyrimidin-5-ylmethyl)-6-azaspiro[2.4]heptan-1-yl]methyl]-3-methoxypropanamide
CID 162637435
(1R,2S,3R,4S)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155506751
[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyridin-4-ylmethanone
CID 155503199
methyl 3-(4-benzylpiperazin-2-yl)benzoate
CID 162408491
methyl 3-[[3-(aminomethyl)pyrrolidin-1-yl]methyl]benzoate
CID 62062528

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate?
The IUPAC name of methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate (CID 155492222) is methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate.
What is the SMILES notation for methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate?
The canonical SMILES for methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate is COC(=O)c1cccc(CN2C[C@H](O)[C@@]3(C2)[C@H](CO)[C@H]3c2ccccc2)c1.
What is the InChIKey of methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate?
The InChIKey is HIFOWVWIMWGLMO-XAPVIXHLSA-N. The full InChI is InChI=1S/C22H25NO4/c1-27-21(26)17-9-5-6-15(10-17)11-23-12-19(25)22(14-23)18(13-24)20(22)16-7-3-2-4-8-16/h2-10,18-20,24-25H,11-14H2,1H3/t18-,19+,20-,22-/m1/s1.
What are the key properties of methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate?
methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate has a molecular weight of 367.45 g/mol, XLogP of 2.04, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate is sourced from PubChem (CID 155492222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).