(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N2O4 — CID 96577027

IUPAC(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cccc(O)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-13(21)20-12-18(10-16(20)17(23)24)5-7-19(8-6-18)11-14-3-2-4-15(22)9-14/h2-4,9,16,22H,5-8,10-12H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyMNNMJYVONGPIET-MRXNPFEDSA-N
MW332.40 g/mol
LogP1.68
Rot. Bonds3

About (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 96577027) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID96577027
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cccc(O)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C18H24N2O4/c1-13(21)20-12-18(10-16(20)17(23)24)5-7-19(8-6-18)11-14-3-2-4-15(22)9-14/h2-4,9,16,22H,5-8,10-12H2,1H3,(H,23,24)/t16-/m1/s1
InChIKeyMNNMJYVONGPIET-MRXNPFEDSA-N
XLogP1.68
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
(3S)-8-[(3-hydroxyphenyl)methyl]-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95886223
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96573193
(3S)-2-acetyl-8-[(3-methyl-1,2-oxazol-5-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97150435
(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96572387
(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97147081
(3R)-2-methyl-8-[[3-(pyrazol-1-ylmethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727856
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
3-[(3,3-dimethylpyrrolidin-1-yl)methyl]phenol
CID 82983068

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 96577027) is (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3cccc(O)c3)CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is MNNMJYVONGPIET-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-13(21)20-12-18(10-16(20)17(23)24)5-7-19(8-6-18)11-14-3-2-4-15(22)9-14/h2-4,9,16,22H,5-8,10-12H2,1H3,(H,23,24)/t16-/m1/s1.
What are the key properties of (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.68, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 96577027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).