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

C24H36N2O4 — CID 98109717

IUPAC(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C24H36N2O4/c1-2-3-4-5-6-10-13-22(27)26-21(23(28)29)19-30-24(26)14-16-25(17-15-24)18-20-11-8-7-9-12-20/h7-9,11-12,21H,2-6,10,13-19H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyTUXFHUVRAANBOC-NRFANRHFSA-N
MW416.56 g/mol
LogP4.04
Rot. Bonds10

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

(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 98109717) has the molecular formula C24H36N2O4 and a molecular weight of 416.56 g/mol. Its IUPAC name is (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID98109717
Molecular FormulaC24H36N2O4
Molecular Weight416.56 g/mol
Exact Mass416.27
IUPAC Name(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCCCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2
InChIInChI=1S/C24H36N2O4/c1-2-3-4-5-6-10-13-22(27)26-21(23(28)29)19-30-24(26)14-16-25(17-15-24)18-20-11-8-7-9-12-20/h7-9,11-12,21H,2-6,10,13-19H2,1H3,(H,28,29)/t21-/m0/s1
InChIKeyTUXFHUVRAANBOC-NRFANRHFSA-N
XLogP4.04
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S)-8-benzyl-4-heptanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658658
8-benzyl-4-(3-phenylpropanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360563
(3S)-8-benzyl-4-(2-methoxyacetyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658677
8-benzyl-4-(3,3-dimethylbutanoyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 75360560
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-[2-(4-methoxyphenyl)acetyl]-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658628
(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-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 98109717) is (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is CCCCCCCCC(=O)N1[C@H](C(=O)O)COC12CCN(Cc1ccccc1)CC2.
What is the InChIKey of (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is TUXFHUVRAANBOC-NRFANRHFSA-N. The full InChI is InChI=1S/C24H36N2O4/c1-2-3-4-5-6-10-13-22(27)26-21(23(28)29)19-30-24(26)14-16-25(17-15-24)18-20-11-8-7-9-12-20/h7-9,11-12,21H,2-6,10,13-19H2,1H3,(H,28,29)/t21-/m0/s1.
What are the key properties of (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 416.56 g/mol, XLogP of 4.04, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-benzyl-4-nonanoyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 98109717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).