(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C20H28N2O3 — CID 96577306

IUPAC(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cc(C)cc(C)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C20H28N2O3/c1-14-8-15(2)10-17(9-14)12-21-6-4-20(5-7-21)11-18(19(24)25)22(13-20)16(3)23/h8-10,18H,4-7,11-13H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyTYFHBCWHQRLPGK-GOSISDBHSA-N
MW344.46 g/mol
LogP2.59
Rot. Bonds3

About (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 96577306) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID96577306
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(Cc3cc(C)cc(C)c3)CC2)C[C@@H]1C(=O)O
InChIInChI=1S/C20H28N2O3/c1-14-8-15(2)10-17(9-14)12-21-6-4-20(5-7-21)11-18(19(24)25)22(13-20)16(3)23/h8-10,18H,4-7,11-13H2,1-3H3,(H,24,25)/t18-/m1/s1
InChIKeyTYFHBCWHQRLPGK-GOSISDBHSA-N
XLogP2.59
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 52.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

(3R)-2-acetyl-8-[(3-hydroxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96577027
(3S)-2-acetyl-8-(furan-3-ylmethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127460
(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
2-acetyl-8-(2-phenylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70719914
2-acetyl-8-[(2-fluoro-4,5-dimethoxyphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70744211
(3R)-2-acetyl-8-[3-(2-methylimidazol-1-yl)propyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97153585
(3S)-2-acetyl-8-[(3-cyclopropylimidazol-4-yl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97144552
(3S)-2-acetyl-8-[(E)-2-methyl-3-phenylprop-2-enyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97147081
(3S)-2-acetyl-8-(2-pyridin-2-ylethyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95873938
2-acetyl-8-(4,6-dimethoxypyrimidin-2-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70730826
2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70721642

Frequently Asked Questions

What is the IUPAC name of (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 96577306) is (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(Cc3cc(C)cc(C)c3)CC2)C[C@@H]1C(=O)O.
What is the InChIKey of (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is TYFHBCWHQRLPGK-GOSISDBHSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-14-8-15(2)10-17(9-14)12-21-6-4-20(5-7-21)11-18(19(24)25)22(13-20)16(3)23/h8-10,18H,4-7,11-13H2,1-3H3,(H,24,25)/t18-/m1/s1.
What are the key properties of (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 344.46 g/mol, XLogP of 2.59, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-acetyl-8-[(3,5-dimethylphenyl)methyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 96577306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).