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

C16H20N2O4 — CID 95657929

IUPAC(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccnc1
InChIInChI=1S/C16H20N2O4/c1-11-4-6-16(7-5-11)18(13(10-22-16)15(20)21)14(19)12-3-2-8-17-9-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,20,21)/t11?,13-,16?/m1/s1
InChIKeyGSXWTMGLYZDMDT-RYCVTPFZSA-N
MW304.35 g/mol
LogP1.91
Rot. Bonds2

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

(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95657929) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
PubChem CID95657929
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Name(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
SMILESCC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccnc1
InChIInChI=1S/C16H20N2O4/c1-11-4-6-16(7-5-11)18(13(10-22-16)15(20)21)14(19)12-3-2-8-17-9-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,20,21)/t11?,13-,16?/m1/s1
InChIKeyGSXWTMGLYZDMDT-RYCVTPFZSA-N
XLogP1.91
TPSA79.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 51.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657787
(3S)-4-benzoyl-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657837
8-tert-butyl-4-(pyridine-4-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360524
(3S)-8-methyl-4-[(2S)-2-phenylbutanoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95657883
(3S)-8-tert-butyl-4-(4-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 95658435
4-(3-methoxybenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360265
(3S)-8-methyl-N-(pyridin-3-ylmethyl)-4-[2-(trifluoromethyl)benzoyl]-1-oxa-4-azaspiro[4.5]decane-3-carboxamide
CID 93136672
8-tert-butyl-4-(3,4-difluorobenzoyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid
CID 75360532
(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658061
(3R)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658062
(3R)-8-benzyl-4-(pyridine-4-carbonyl)-1-oxa-4,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95658672
1-[(3S)-4-(3-methoxybenzoyl)-8-methyl-1-oxa-4-azaspiro[4.5]decane-3-carbonyl]piperidine-4-carboxamide
CID 93019327

Frequently Asked Questions

What is the IUPAC name of (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid (CID 95657929) is (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is CC1CCC2(CC1)OC[C@H](C(=O)O)N2C(=O)c1cccnc1.
What is the InChIKey of (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is GSXWTMGLYZDMDT-RYCVTPFZSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-11-4-6-16(7-5-11)18(13(10-22-16)15(20)21)14(19)12-3-2-8-17-9-12/h2-3,8-9,11,13H,4-7,10H2,1H3,(H,20,21)/t11?,13-,16?/m1/s1.
What are the key properties of (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 304.35 g/mol, XLogP of 1.91, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-methyl-4-(pyridine-3-carbonyl)-1-oxa-4-azaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95657929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).