6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

C21H29NO4 — CID 119175613

IUPAC6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)ccc1C(C)C
InChIInChI=1S/C21H29NO4/c1-13(2)17-6-5-16(11-14(17)3)26-15(4)19(23)22-9-7-21(8-10-22)12-18(21)20(24)25/h5-6,11,13,15,18H,7-10,12H2,1-4H3,(H,24,25)
InChIKeyCPQNIEBUNWVINX-UHFFFAOYSA-N
MW359.47 g/mol
LogP3.60
Rot. Bonds5

About 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid

6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (PubChem CID 119175613) has the molecular formula C21H29NO4 and a molecular weight of 359.47 g/mol. Its IUPAC name is 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.

Molecular Properties

Compound Name6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
PubChem CID119175613
Molecular FormulaC21H29NO4
Molecular Weight359.47 g/mol
Exact Mass359.21
IUPAC Name6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
SMILESCc1cc(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)ccc1C(C)C
InChIInChI=1S/C21H29NO4/c1-13(2)17-6-5-16(11-14(17)3)26-15(4)19(23)22-9-7-21(8-10-22)12-18(21)20(24)25/h5-6,11,13,15,18H,7-10,12H2,1-4H3,(H,24,25)
InChIKeyCPQNIEBUNWVINX-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-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-[2-(5-methyl-2-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174445
6-[2-(3-fluorophenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175614
1-(4-hydroxypiperidin-1-yl)-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 110895183
(2R)-1-[(3S)-3-aminopyrrolidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 124588806
1-[4-(methylaminomethyl)piperidin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one;hydrochloride
CID 119546769
(2R)-1-[4-(furan-2-carbonyl)piperazin-1-yl]-2-(3-methyl-4-propan-2-ylphenoxy)propan-1-one
CID 51913759
N-benzyl-1-[(2R)-2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]piperidine-4-carboxamide
CID 51958452
(2R)-6-(5-methylfuran-3-carbonyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 129469595
6-(2-methoxy-2-phenylacetyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119174526
6-(3-methyl-2-phenylpentanoyl)-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175638
6-[2-(3,4-dichlorophenyl)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid
CID 119175536
(2S)-2-(3-methyl-4-propan-2-ylphenoxy)-1-[(3R)-3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 95319915

Frequently Asked Questions

What is the IUPAC name of 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The IUPAC name of 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid (CID 119175613) is 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid.
What is the SMILES notation for 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The canonical SMILES for 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is Cc1cc(OC(C)C(=O)N2CCC3(CC2)CC3C(=O)O)ccc1C(C)C.
What is the InChIKey of 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
The InChIKey is CPQNIEBUNWVINX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29NO4/c1-13(2)17-6-5-16(11-14(17)3)26-15(4)19(23)22-9-7-21(8-10-22)12-18(21)20(24)25/h5-6,11,13,15,18H,7-10,12H2,1-4H3,(H,24,25).
What are the key properties of 6-[2-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid?
6-[2-(3-methyl-4-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-(3-methyl-4-propan-2-ylphenoxy)propanoyl]-6-azaspiro[2.5]octane-2-carboxylic acid is sourced from PubChem (CID 119175613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).