4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid

C24H33NO4 — CID 24963336

IUPAC4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)C1
InChIInChI=1S/C24H33NO4/c1-23(2)12-18-13-24(3,14-23)15-25(18)21(26)16-4-8-19(9-5-16)29-20-10-6-17(7-11-20)22(27)28/h4-5,8-9,17-18,20H,6-7,10-15H2,1-3H3,(H,27,28)
InChIKeyITDCIOWTECSRQB-UHFFFAOYSA-N
MW399.53 g/mol
LogP4.75
Rot. Bonds4

About 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid

4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid (PubChem CID 24963336) has the molecular formula C24H33NO4 and a molecular weight of 399.53 g/mol. Its IUPAC name is 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
PubChem CID24963336
Molecular FormulaC24H33NO4
Molecular Weight399.53 g/mol
Exact Mass399.24
IUPAC Name4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
SMILESCC1(C)CC2CC(C)(CN2C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)C1
InChIInChI=1S/C24H33NO4/c1-23(2)12-18-13-24(3,14-23)15-25(18)21(26)16-4-8-19(9-5-16)29-20-10-6-17(7-11-20)22(27)28/h4-5,8-9,17-18,20H,6-7,10-15H2,1-3H3,(H,27,28)
InChIKeyITDCIOWTECSRQB-UHFFFAOYSA-N
XLogP4.75
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.53
LogP ≤ 54.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid with MolForge

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Related Compounds

(4-chlorophenyl)-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98157724
[4-(2-hydroxypropan-2-yl)phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 58324663
[6-(cyclopropylamino)-3-pyridinyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 84570943
4-[4-(3,5,5-trimethylazepane-1-carbonyl)phenoxy]cyclohexane-1-carboxylic acid
CID 70834959
(3,4-dimethoxyphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928969
1H-indol-6-yl-[(1R,5R)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]methanone
CID 98131739
4-decoxy-N-[4-[(1S,5S)-1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl]phenyl]benzamide
CID 98057797
2-amino-N-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenyl]acetamide
CID 11186525
[4-[[3-[(4-methylphenyl)methyl]-1,2,4-thiadiazol-5-yl]oxy]phenyl]-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 3624111
(3,5-dibromophenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 107980322
methyl 3-[[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)benzoyl]amino]propanoate
CID 11292117
(3-methylphenyl)-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octan-6-yl)methanone
CID 2928751

Frequently Asked Questions

What is the IUPAC name of 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid (CID 24963336) is 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid is CC1(C)CC2CC(C)(CN2C(=O)c2ccc(OC3CCC(C(=O)O)CC3)cc2)C1.
What is the InChIKey of 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
The InChIKey is ITDCIOWTECSRQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33NO4/c1-23(2)12-18-13-24(3,14-23)15-25(18)21(26)16-4-8-19(9-5-16)29-20-10-6-17(7-11-20)22(27)28/h4-5,8-9,17-18,20H,6-7,10-15H2,1-3H3,(H,27,28).
What are the key properties of 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid?
4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid has a molecular weight of 399.53 g/mol, XLogP of 4.75, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(1,3,3-trimethyl-6-azabicyclo[3.2.1]octane-6-carbonyl)phenoxy]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 24963336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).