(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C17H21NO4 — CID 95657837

IUPAC(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12-7-9-17(10-8-12)18(14(11-22-17)16(20)21)15(19)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12?,14-,17?/m0/s1
InChIKeyXONZPSGRXBBZBF-TVIZTDCDSA-N
MW303.36 g/mol
LogP2.52
Rot. Bonds2

About (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657837) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657837
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1
InChIInChI=1S/C17H21NO4/c1-12-7-9-17(10-8-12)18(14(11-22-17)16(20)21)15(19)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12?,14-,17?/m0/s1
InChIKeyXONZPSGRXBBZBF-TVIZTDCDSA-N
XLogP2.52
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657929
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947
(3S)-8-methyl-4-(2,4,6-trimethylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657962
(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657883
8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360524
(3S)-4-(4-phenylbenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657753
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360522
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658450
(3R)-8-methyl-4-(3-methylbenzoyl)-N-[(1R)-1-phenylethyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93144506
N-tert-butyl-4-(4-fluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 46110649
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532

Frequently Asked Questions

What is the IUPAC name of (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657837) is (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CCC2(CC1)OC[C@@H](C(=O)O)N2C(=O)c1ccccc1.
What is the InChIKey of (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XONZPSGRXBBZBF-TVIZTDCDSA-N. The full InChI is InChI=1S/C17H21NO4/c1-12-7-9-17(10-8-12)18(14(11-22-17)16(20)21)15(19)13-5-3-2-4-6-13/h2-6,12,14H,7-11H2,1H3,(H,20,21)/t12?,14-,17?/m0/s1.
What are the key properties of (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 303.36 g/mol, XLogP of 2.52, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).