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

C21H23NO4 — CID 155507554

IUPAC2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H23NO4/c23-12-17-19(14-6-2-1-3-7-14)21(17)13-22(11-18(21)24)10-15-8-4-5-9-16(15)20(25)26/h1-9,17-19,23-24H,10-13H2,(H,25,26)/t17-,18-,19-,21-/m1/s1
InChIKeyNRQOYEHLUDVMAY-ANTGDGSKSA-N
MW353.42 g/mol
LogP1.95
Rot. Bonds5

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

2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid (PubChem CID 155507554) has the molecular formula C21H23NO4 and a molecular weight of 353.42 g/mol. Its IUPAC name is 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
PubChem CID155507554
Molecular FormulaC21H23NO4
Molecular Weight353.42 g/mol
Exact Mass353.16
IUPAC Name2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid
SMILESO=C(O)c1ccccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1
InChIInChI=1S/C21H23NO4/c23-12-17-19(14-6-2-1-3-7-14)21(17)13-22(11-18(21)24)10-15-8-4-5-9-16(15)20(25)26/h1-9,17-19,23-24H,10-13H2,(H,25,26)/t17-,18-,19-,21-/m1/s1
InChIKeyNRQOYEHLUDVMAY-ANTGDGSKSA-N
XLogP1.95
TPSA81.00 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.42
LogP ≤ 51.95
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

(1R,2S,3R,4S)-6-[(2-chloro-3-hydroxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155496984
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)-1-(hydroxymethyl)-6-(1H-indol-7-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155506751
(1R,2S,3R,4S)-6-[(4-fluoro-2-methoxyphenyl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155495846
methyl 3-[[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoate
CID 155492222
(1R,2S,3R,4R)-1-(hydroxymethyl)-6-[(5-methylpyrazin-2-yl)methyl]-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155497826
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
(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
(1R,2S,3R,4R)-6-[(5-chloro-3,3-dimethyl-2H-1-benzofuran-7-yl)methyl]-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 155502064
(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
[(1R,2S,3R,4R)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]-pyrazin-2-ylmethanone
CID 155493428
(1R,2S,3R,4S)-6-[(3-chloro-4-pyridinyl)methyl]-1-(morpholin-4-ylmethyl)-2-phenyl-6-azaspiro[2.4]heptan-4-ol
CID 157015948

Frequently Asked Questions

What is the IUPAC name of 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid?
The IUPAC name of 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid (CID 155507554) is 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid.
What is the SMILES notation for 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid?
The canonical SMILES for 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid is O=C(O)c1ccccc1CN1C[C@@H](O)[C@@]2(C1)[C@H](CO)[C@H]2c1ccccc1.
What is the InChIKey of 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid?
The InChIKey is NRQOYEHLUDVMAY-ANTGDGSKSA-N. The full InChI is InChI=1S/C21H23NO4/c23-12-17-19(14-6-2-1-3-7-14)21(17)13-22(11-18(21)24)10-15-8-4-5-9-16(15)20(25)26/h1-9,17-19,23-24H,10-13H2,(H,25,26)/t17-,18-,19-,21-/m1/s1.
What are the key properties of 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid?
2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid has a molecular weight of 353.42 g/mol, XLogP of 1.95, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1R,2S,3R,4S)-4-hydroxy-1-(hydroxymethyl)-2-phenyl-6-azaspiro[2.4]heptan-6-yl]methyl]benzoic acid is sourced from PubChem (CID 155507554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).