8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

C19H26N2O4 — CID 75360524

IUPAC8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccncc1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)14-4-8-19(9-5-14)21(15(12-25-19)17(23)24)16(22)13-6-10-20-11-7-13/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,23,24)
InChIKeyXSXQHMIEKNBHJY-UHFFFAOYSA-N
MW346.43 g/mol
LogP2.94
Rot. Bonds2

About 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid

8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 75360524) has the molecular formula C19H26N2O4 and a molecular weight of 346.43 g/mol. Its IUPAC name is 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID75360524
Molecular FormulaC19H26N2O4
Molecular Weight346.43 g/mol
Exact Mass346.19
IUPAC Name8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccncc1
InChIInChI=1S/C19H26N2O4/c1-18(2,3)14-4-8-19(9-5-14)21(15(12-25-19)17(23)24)16(22)13-6-10-20-11-7-13/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,23,24)
InChIKeyXSXQHMIEKNBHJY-UHFFFAOYSA-N
XLogP2.94
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

8-tert-butyl-4-[4-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360522
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
(3R)-8-tert-butyl-4-(4-nitrobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658450
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657929
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
(3R)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658569
(3S)-8-tert-butyl-4-(2-ethoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658568
(3S)-8-tert-butyl-4-[(Z)-3-phenylprop-2-enoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658520
8-tert-butyl-4-[2-(4-chlorophenyl)acetyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360535
(3R)-4-(3,5-difluorobenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657947

Frequently Asked Questions

What is the IUPAC name of 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 75360524) is 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC(C)(C)C1CCC2(CC1)OCC(C(=O)O)N2C(=O)c1ccncc1.
What is the InChIKey of 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XSXQHMIEKNBHJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N2O4/c1-18(2,3)14-4-8-19(9-5-14)21(15(12-25-19)17(23)24)16(22)13-6-10-20-11-7-13/h6-7,10-11,14-15H,4-5,8-9,12H2,1-3H3,(H,23,24).
What are the key properties of 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 346.43 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 75360524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).