6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C21H29NO4 — CID 119174445

IUPAC6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C21H29NO4/c1-13(2)16-6-5-14(3)11-18(16)26-15(4)19(23)22-9-7-21(8-10-22)12-17(21)20(24)25/h5-6,11,13,15,17H,7-10,12H2,1-4H3,(H,24,25)
InChIKeyVZUUFUOPRSDYGL-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.60
Rot. Bonds5

About 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174445) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174445
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1ccc(C(C)C)c(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C21H29NO4/c1-13(2)16-6-5-14(3)11-18(16)26-15(4)19(23)22-9-7-21(8-10-22)12-17(21)20(24)25/h5-6,11,13,15,17H,7-10,12H2,1-4H3,(H,24,25)
InChIKeyVZUUFUOPRSDYGL-UHFFFAOYSA-N
XLogP3.60
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.47
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

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Related Compounds

6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175613
4-hydroxy-1-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxylic acid
CID 119250789
2-(5-methyl-2-propan-2-ylphenoxy)-1-piperazin-1-ylpropan-1-one
CID 24696652
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 124588788
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614
(2R)-1-[4-(2-methoxyphenyl)piperazin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 94055687
2-[methyl-[(4S)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399213
2-[methyl-[(4R)-1-[(2S)-2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]azepan-4-yl]amino]acetic acid
CID 129399215
2-[2-[(1R)-1-aminoethyl]-5-methylphenoxy]-1-piperidin-1-ylpropan-1-one
CID 78947051
1-[4-(4-methoxyphenyl)-1,4-diazepan-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 55918183
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one
CID 119664096
1-[4-(3-aminopropoxy)piperidin-1-yl]-2-(5-methyl-2-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119664095

Frequently Asked Questions

What is the IUPAC name of 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174445) is 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1ccc(C(C)C)c(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)c1.
What is the InChIKey of 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is VZUUFUOPRSDYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13(2)16-6-5-14(3)11-18(16)26-15(4)19(23)22-9-7-21(8-10-22)12-17(21)20(24)25/h5-6,11,13,15,17H,7-10,12H2,1-4H3,(H,24,25).
What are the key properties of 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 359.47 g/mol, XLogP of 3.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).