(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C21H30N2O4 — CID 95716226

IUPAC(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCOc3ccc(C)cc3C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O4/c1-15-4-5-19(16(2)12-15)27-11-10-22-8-6-21(7-9-22)13-18(20(25)26)23(14-21)17(3)24/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyXQEGXNXKFGXWSS-SFHVURJKSA-N
MW374.48 g/mol
LogP2.47
Rot. Bonds5

About (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95716226) has the molecular formula C21H30N2O4 and a molecular weight of 374.48 g/mol. Its IUPAC name is (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95716226
Molecular FormulaC21H30N2O4
Molecular Weight374.48 g/mol
Exact Mass374.22
IUPAC Name(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CC2(CCN(CCOc3ccc(C)cc3C)CC2)C[C@H]1C(=O)O
InChIInChI=1S/C21H30N2O4/c1-15-4-5-19(16(2)12-15)27-11-10-22-8-6-21(7-9-22)13-18(20(25)26)23(14-21)17(3)24/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,25,26)/t18-/m0/s1
InChIKeyXQEGXNXKFGXWSS-SFHVURJKSA-N
XLogP2.47
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.48
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95716226) is (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CC2(CCN(CCOc3ccc(C)cc3C)CC2)C[C@H]1C(=O)O.
What is the InChIKey of (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XQEGXNXKFGXWSS-SFHVURJKSA-N. The full InChI is InChI=1S/C21H30N2O4/c1-15-4-5-19(16(2)12-15)27-11-10-22-8-6-21(7-9-22)13-18(20(25)26)23(14-21)17(3)24/h4-5,12,18H,6-11,13-14H2,1-3H3,(H,25,26)/t18-/m0/s1.
What are the key properties of (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 374.48 g/mol, XLogP of 2.47, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-acetyl-8-[2-(2,4-dimethylphenoxy)ethyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95716226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).