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

C19H23ClN2O4 — CID 95863321

IUPAC(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CCC2(CC1)C[C@@H](C(=O)O)N(C(=O)c1ccc(Cl)cc1C)C2
InChIInChI=1S/C19H23ClN2O4/c1-12-9-14(20)3-4-15(12)17(24)22-11-19(10-16(22)18(25)26)5-7-21(8-6-19)13(2)23/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyRDOMLEJZBFXCFY-INIZCTEOSA-N
MW378.86 g/mol
LogP2.58
Rot. Bonds2

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

(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 95863321) has the molecular formula C19H23ClN2O4 and a molecular weight of 378.86 g/mol. Its IUPAC name is (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID95863321
Molecular FormulaC19H23ClN2O4
Molecular Weight378.86 g/mol
Exact Mass378.13
IUPAC Name(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCC(=O)N1CCC2(CC1)C[C@@H](C(=O)O)N(C(=O)c1ccc(Cl)cc1C)C2
InChIInChI=1S/C19H23ClN2O4/c1-12-9-14(20)3-4-15(12)17(24)22-11-19(10-16(22)18(25)26)5-7-21(8-6-19)13(2)23/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m0/s1
InChIKeyRDOMLEJZBFXCFY-INIZCTEOSA-N
XLogP2.58
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.86
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3S)-2-acetyl-8-[2-(4-chlorophenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97127872
8-(5-chloro-2-fluorobenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56899230
(3R)-2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 97041619
2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70721642
8-(cyclopropanecarbonyl)-2-(2-fluorobenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70756805
2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70766225
2-acetyl-8-(4-imidazol-1-ylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 131647405
(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95723385
(4-chloro-2-methylphenyl)-[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]methanone
CID 113351170
[4-(1-bromoethyl)piperidin-1-yl]-(4-chloro-2-methylphenyl)methanone
CID 114028204
(3S)-2-acetyl-8-[2-(3-methoxyphenyl)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 96572387
(4-chloro-2-methylphenyl)-[(4S)-4-hydroxy-4-(hydroxymethyl)azepan-1-yl]methanone
CID 95707286

Frequently Asked Questions

What is the IUPAC name of (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 95863321) is (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is CC(=O)N1CCC2(CC1)C[C@@H](C(=O)O)N(C(=O)c1ccc(Cl)cc1C)C2.
What is the InChIKey of (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is RDOMLEJZBFXCFY-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23ClN2O4/c1-12-9-14(20)3-4-15(12)17(24)22-11-19(10-16(22)18(25)26)5-7-21(8-6-19)13(2)23/h3-4,9,16H,5-8,10-11H2,1-2H3,(H,25,26)/t16-/m0/s1.
What are the key properties of (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
(3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 378.86 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-8-acetyl-2-(4-chloro-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 95863321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).