(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C22H32N2O3 — CID 96573193

IUPAC(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ccc(CC(C)C)cc3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C22H32N2O3/c1-16(2)12-18-4-6-19(7-5-18)14-23-10-8-22(9-11-23)13-20(21(26)27)24(15-22)17(3)25/h4-7,16,20H,8-15H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyTWCCDLDPSSUBSX-HXUWFJFHSA-N
MW372.51 g/mol
LogP3.17
Rot. Bonds5

About (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 96573193) has the molecular formula C22H32N2O3 and a molecular weight of 372.51 g/mol. Its IUPAC name is (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID96573193
Molecular FormulaC22H32N2O3
Molecular Weight372.51 g/mol
Exact Mass372.24
IUPAC Name(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3ccc(CC(C)C)cc3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C22H32N2O3/c1-16(2)12-18-4-6-19(7-5-18)14-23-10-8-22(9-11-23)13-20(21(26)27)24(15-22)17(3)25/h4-7,16,20H,8-15H2,1-3H3,(H,26,27)/t20-/m1/s1
InChIKeyTWCCDLDPSSUBSX-HXUWFJFHSA-N
XLogP3.17
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.51
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577306
(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872
(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-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97147081
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97144552
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873938
8-acetyl-2-[[4-(carboxymethyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56911064
(3S)-8-(1,3-benzodioxol-5-ylmethyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95891558

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 96573193) is (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3ccc(CC(C)C)cc3)CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is TWCCDLDPSSUBSX-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H32N2O3/c1-16(2)12-18-4-6-19(7-5-18)14-23-10-8-22(9-11-23)13-20(21(26)27)24(15-22)17(3)25/h4-7,16,20H,8-15H2,1-3H3,(H,26,27)/t20-/m1/s1.
What are the key properties of (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 372.51 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-8-[[4-(2-methylpropyl)phenyl]methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 96573193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).