(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

C18H24N2O4 — CID 95723385

IUPAC(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)cc1O
InChIInChI=1S/C18H24N2O4/c1-12-3-4-13(9-15(12)21)16(22)20-7-5-18(6-8-20)10-14(17(23)24)19(2)11-18/h3-4,9,14,21H,5-8,10-11H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyFUWBYJROTSOHMM-AWEZNQCLSA-N
MW332.40 g/mol
LogP1.71
Rot. Bonds2

About (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid

(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95723385) has the molecular formula C18H24N2O4 and a molecular weight of 332.40 g/mol. Its IUPAC name is (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95723385
Molecular FormulaC18H24N2O4
Molecular Weight332.40 g/mol
Exact Mass332.17
IUPAC Name(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)cc1O
InChIInChI=1S/C18H24N2O4/c1-12-3-4-13(9-15(12)21)16(22)20-7-5-18(6-8-20)10-14(17(23)24)19(2)11-18/h3-4,9,14,21H,5-8,10-11H2,1-2H3,(H,23,24)/t14-/m0/s1
InChIKeyFUWBYJROTSOHMM-AWEZNQCLSA-N
XLogP1.71
TPSA81.08 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70766225
(3R)-8-[3-(dimethylamino)benzoyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95728540
(3R)-2-methyl-8-(3-methylfuran-2-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95727982
8-(2-hydroxy-4-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56913895
8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899230
2-(2-hydroxyethyl)-9-(3-hydroxy-4-methylbenzoyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 72871813
(3S)-8-(3-hydroxybenzoyl)-2-propyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95861164
(3-hydroxy-4-methylphenyl)-[4-hydroxy-4-(trifluoromethyl)piperidin-1-yl]methanone
CID 110016650
2-(3-hydroxy-4-methylbenzoyl)-2-azaspiro[3.5]nonan-7-one
CID 171834173
(3R)-8-[(3-hydroxyphenyl)methyl]-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95712072
(3R)-8-(2,4-difluoro-3-methoxybenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95722543
(4-ethylpiperidin-1-yl)-(3-hydroxy-4-methylphenyl)methanone
CID 61421459

Frequently Asked Questions

What is the IUPAC name of (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95723385) is (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)C[C@@H](C(=O)O)N(C)C3)cc1O.
What is the InChIKey of (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is FUWBYJROTSOHMM-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H24N2O4/c1-12-3-4-13(9-15(12)21)16(22)20-7-5-18(6-8-20)10-14(17(23)24)19(2)11-18/h3-4,9,14,21H,5-8,10-11H2,1-2H3,(H,23,24)/t14-/m0/s1.
What are the key properties of (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 332.40 g/mol, XLogP of 1.71, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95723385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).