6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C19H25NO4 — CID 119174556

IUPAC6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-13(2)12-24-15-5-3-4-14(10-15)17(21)20-8-6-19(7-9-20)11-16(19)18(22)23/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyHTCHANCVAZZVKF-UHFFFAOYSA-N
MW331.41 g/mol
LogP3.05
Rot. Bonds5

About 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119174556) has the molecular formula C19H25NO4 and a molecular weight of 331.41 g/mol. Its IUPAC name is 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119174556
Molecular FormulaC19H25NO4
Molecular Weight331.41 g/mol
Exact Mass331.18
IUPAC Name6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCC(C)COc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1
InChIInChI=1S/C19H25NO4/c1-13(2)12-24-15-5-3-4-14(10-15)17(21)20-8-6-19(7-9-20)11-16(19)18(22)23/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,22,23)
InChIKeyHTCHANCVAZZVKF-UHFFFAOYSA-N
XLogP3.05
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.41
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

6-(3-ethoxybenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175460
4-[3-(2-methylpropoxy)benzoyl]morpholine-2-carboxylic acid
CID 119238893
[3-(2-methylpropoxy)phenyl]-piperazin-1-ylmethanone;hydrochloride
CID 119401618
(3S,4S)-4-methyl-1-[3-(2-methylpropoxy)benzoyl]pyrrolidine-3-carboxylic acid
CID 120952417
[4-(1-aminoethyl)piperidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 119518490
6-[3-chloro-5-methoxy-4-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174768
6-[3-(methylcarbamoyl)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 120514575
methyl 1-[3-(2-methylpropoxy)benzoyl]piperidine-4-carboxylate
CID 108731428
[4-(3-methoxyphenyl)piperazin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 31911957
azepan-1-yl-[1-[3-(2-methylpropoxy)benzoyl]piperidin-4-yl]methanone
CID 134029931
[(3S)-3-aminopyrrolidin-1-yl]-[3-(2-methylpropoxy)phenyl]methanone
CID 124682177
6-(3-nitrobenzoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174572

Frequently Asked Questions

What is the IUPAC name of 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119174556) is 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is CC(C)COc1cccc(C(=O)N2CCC3(CC2)CC3C(=O)O)c1.
What is the InChIKey of 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is HTCHANCVAZZVKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25NO4/c1-13(2)12-24-15-5-3-4-14(10-15)17(21)20-8-6-19(7-9-20)11-16(19)18(22)23/h3-5,10,13,16H,6-9,11-12H2,1-2H3,(H,22,23).
What are the key properties of 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid has a molecular weight of 331.41 g/mol, XLogP of 3.05, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-(2-methylpropoxy)benzoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119174556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).