(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N2O5 — CID 95658677

IUPAC(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H24N2O5/c1-24-13-16(21)20-15(17(22)23)12-25-18(20)7-9-19(10-8-18)11-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyGOEQZJNSDIPWKU-HNNXBMFYSA-N
MW348.40 g/mol
LogP0.94
Rot. Bonds5

About (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95658677) has the molecular formula C18H24N2O5 and a molecular weight of 348.40 g/mol. Its IUPAC name is (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95658677
Molecular FormulaC18H24N2O5
Molecular Weight348.40 g/mol
Exact Mass348.17
IUPAC Name(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C18H24N2O5/c1-24-13-16(21)20-15(17(22)23)12-25-18(20)7-9-19(10-8-18)11-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m0/s1
InChIKeyGOEQZJNSDIPWKU-HNNXBMFYSA-N
XLogP0.94
TPSA79.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.40
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3S)-8-benzyl-4-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628
8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360560
8-benzyl-4-(3-phenylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360563
(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 98109717
8-benzyl-4-(2-methylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360591
(3S)-4-(2-phenylacetyl)-8-propyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658290
(3S)-8-benzyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658630
(3S)-8-benzyl-4-(3,5-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658691
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
(3R)-8-benzyl-4-[4-(dimethylamino)benzoyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658706
(3S)-8-benzyl-4-(3,4-difluorobenzoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658695

Frequently Asked Questions

What is the IUPAC name of (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95658677) is (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is COCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GOEQZJNSDIPWKU-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H24N2O5/c1-24-13-16(21)20-15(17(22)23)12-25-18(20)7-9-19(10-8-18)11-14-5-3-2-4-6-14/h2-6,15H,7-13H2,1H3,(H,22,23)/t15-/m0/s1.
What are the key properties of (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 348.40 g/mol, XLogP of 0.94, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95658677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).