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

C21H26N2O5 — CID 70766225

IUPAC2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C(=O)C2CC2)C3)cc1O
InChIInChI=1S/C21H26N2O5/c1-13-2-3-15(10-17(13)24)18(25)22-8-6-21(7-9-22)11-16(20(27)28)23(12-21)19(26)14-4-5-14/h2-3,10,14,16,24H,4-9,11-12H2,1H3,(H,27,28)
InChIKeyXWKVQTXYPMMXAR-UHFFFAOYSA-N
MW386.45 g/mol
LogP2.02
Rot. Bonds3

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

2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (PubChem CID 70766225) has the molecular formula C21H26N2O5 and a molecular weight of 386.45 g/mol. Its IUPAC name is 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.

Molecular Properties

Compound Name2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
PubChem CID70766225
Molecular FormulaC21H26N2O5
Molecular Weight386.45 g/mol
Exact Mass386.18
IUPAC Name2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
SMILESCc1ccc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C(=O)C2CC2)C3)cc1O
InChIInChI=1S/C21H26N2O5/c1-13-2-3-15(10-17(13)24)18(25)22-8-6-21(7-9-22)11-16(20(27)28)23(12-21)19(26)14-4-5-14/h2-3,10,14,16,24H,4-9,11-12H2,1H3,(H,27,28)
InChIKeyXWKVQTXYPMMXAR-UHFFFAOYSA-N
XLogP2.02
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3S)-8-(3-hydroxy-4-methylbenzoyl)-2-methyl-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95723385
2-(cyclopropanecarbonyl)-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70716826
2-(cyclopropanecarbonyl)-8-(5-methyl-1H-pyrazole-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70714171
8-(cyclopropanecarbonyl)-2-(3-methoxybenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70729245
(3S)-2-(cyclopropanecarbonyl)-8-(2-oxo-1H-pyridine-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95871679
(3R)-2-(cyclopropanecarbonyl)-8-[2-(4-methylphenoxy)acetyl]-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95875779
(3S)-2-(cyclopropanecarbonyl)-8-(6-methylpyridazin-3-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95896511
(3S)-8-(cyclopropanecarbonyl)-2-(furan-3-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95861935
8-(4-carbamoyl-2-pyridinyl)-2-(cyclopropanecarbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 56883887
8-(cyclopropanecarbonyl)-2-(5-methyl-1,3-oxazole-4-carbonyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70726284
(3R)-2-(cyclopropanecarbonyl)-8-(6-ethyl-2-methylpyrimidin-4-yl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 95715929
2-acetyl-8-(3-hydroxy-2-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid
CID 70721642

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The IUPAC name of 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid (CID 70766225) is 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid.
What is the SMILES notation for 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The canonical SMILES for 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is Cc1ccc(C(=O)N2CCC3(CC2)CC(C(=O)O)N(C(=O)C2CC2)C3)cc1O.
What is the InChIKey of 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
The InChIKey is XWKVQTXYPMMXAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O5/c1-13-2-3-15(10-17(13)24)18(25)22-8-6-21(7-9-22)11-16(20(27)28)23(12-21)19(26)14-4-5-14/h2-3,10,14,16,24H,4-9,11-12H2,1H3,(H,27,28).
What are the key properties of 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid?
2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid has a molecular weight of 386.45 g/mol, XLogP of 2.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropanecarbonyl)-8-(3-hydroxy-4-methylbenzoyl)-2,8-diazaspiro[4.5]decane-3-carboxylic acid is sourced from PubChem (CID 70766225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).