(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H22F2N2O4 — CID 95722543

IUPAC(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C)C3)c1F
InChIInChI=1S/C18H22F2N2O4/c1-21-10-18(9-13(21)17(24)25)5-7-22(8-6-18)16(23)11-3-4-12(19)15(26-2)14(11)20/h3-4,13H,5-10H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyHDYJTTIHMKDZSG-CYBMUJFWSA-N
MW368.38 g/mol
LogP1.98
Rot. Bonds3

About (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95722543) has the molecular formula C18H22F2N2O4 and a molecular weight of 368.38 g/mol. Its IUPAC name is (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95722543
Molecular FormulaC18H22F2N2O4
Molecular Weight368.38 g/mol
Exact Mass368.15
IUPAC Name(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCOc1c(F)ccc(C(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C)C3)c1F
InChIInChI=1S/C18H22F2N2O4/c1-21-10-18(9-13(21)17(24)25)5-7-22(8-6-18)16(23)11-3-4-12(19)15(26-2)14(11)20/h3-4,13H,5-10H2,1-2H3,(H,24,25)/t13-/m1/s1
InChIKeyHDYJTTIHMKDZSG-CYBMUJFWSA-N
XLogP1.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.38
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid with MolForge

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Related Compounds

8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899230
8-(2-hydroxy-4-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56913895
(2,4-difluoro-3-methoxyphenyl)-(1,9-dimethyl-1,4,9-triazaspiro[5.5]undecan-4-yl)methanone
CID 56758942
(3S)-8-[(2-fluorophenyl)methylcarbamoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95726385
(3R)-2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727982
(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95723385
(2,4-difluoro-3-methoxyphenyl)-[(6S,11S)-11-hydroxy-8-methyl-2,8-diazaspiro[5.5]undecan-2-yl]methanone
CID 164699456
(4aS,8aR)-6-(2,4-difluoro-3-methoxybenzoyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-4a-carboxylic acid
CID 56902030
(2,4-difluoro-3-methoxyphenyl)-[4-[(1R)-1-pyrrolidin-1-ylethyl]piperidin-1-yl]methanone
CID 95876102
(3S)-8-[(2,3-dimethoxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95724819
(2,4-difluoro-3-methoxyphenyl)-[(3R,4R)-3-hydroxy-4-(hydroxymethyl)piperidin-1-yl]methanone
CID 56894129
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540

Frequently Asked Questions

What is the IUPAC name of (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95722543) is (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is COc1c(F)ccc(C(=O)N2CCC3(CC2)C[C@H](C(=O)O)N(C)C3)c1F.
What is the InChIKey of (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is HDYJTTIHMKDZSG-CYBMUJFWSA-N. The full InChI is InChI=1S/C18H22F2N2O4/c1-21-10-18(9-13(21)17(24)25)5-7-22(8-6-18)16(23)11-3-4-12(19)15(26-2)14(11)20/h3-4,13H,5-10H2,1-2H3,(H,24,25)/t13-/m1/s1.
What are the key properties of (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 368.38 g/mol, XLogP of 1.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95722543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).