3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid

C15H25NO3 — CID 132970624

IUPAC3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CC2CC1(C)C2
InChIInChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyTUJRWCFZQYVVNP-UHFFFAOYSA-N
MW267.37 g/mol
LogP2.52
Rot. Bonds5

About 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid

3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid (PubChem CID 132970624) has the molecular formula C15H25NO3 and a molecular weight of 267.37 g/mol. Its IUPAC name is 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid.

Molecular Properties

Compound Name3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
PubChem CID132970624
Molecular FormulaC15H25NO3
Molecular Weight267.37 g/mol
Exact Mass267.18
IUPAC Name3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid
SMILESCC(C)CC(C)(CC(=O)O)C(=O)N1CC2CC1(C)C2
InChIInChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18)
InChIKeyTUJRWCFZQYVVNP-UHFFFAOYSA-N
XLogP2.52
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.37
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3,5-dimethyl-3-(7-methyl-2,6-dioxa-9-azaspiro[4.5]decane-9-carbonyl)hexanoic acid
CID 132971279
3,5-dimethyl-3-(2-phenylazetidine-1-carbonyl)hexanoic acid
CID 132970867
3,5-dimethyl-3-[3-methyl-2-(trifluoromethyl)morpholine-4-carbonyl]hexanoic acid
CID 154746410
3-(4-benzoyl-1,4-diazepane-1-carbonyl)-3,5-dimethylhexanoic acid
CID 132972452
2-(2,2-dimethylpropanoyl)-2-azabicyclo[2.1.1]hexane-1-carboxylic acid
CID 130184694
3-(azepan-1-yl)-5-methyl-3-(2-methylpropyl)hexanoic acid
CID 114866800
2-(aminomethyl)-2,4-dimethylpentanoic acid
CID 106487145
2-[2-(carboxymethylsulfanyl)-4-methylpentan-2-yl]sulfanylacetic acid
CID 2796613
(2S,4S)-2-methyl-1-[(2-methylpropan-2-yl)oxycarbonyl]-4-propan-2-yloxypyrrolidine-2-carboxylic acid
CID 125425253
2-phenyl-1-[(1S,5S)-3,3,5-trimethyl-6-azabicyclo[3.2.1]octan-6-yl]ethanone
CID 805312
2-(1-hydroxy-2,2,6,6-tetramethylpiperidin-4-yl)-2-methylbutanedioic acid
CID 69258526
2-[4-(2,2,4-trimethylpentanoyl)morpholin-2-yl]acetic acid
CID 120687874

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The IUPAC name of 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid (CID 132970624) is 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid.
What is the SMILES notation for 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The canonical SMILES for 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid is CC(C)CC(C)(CC(=O)O)C(=O)N1CC2CC1(C)C2.
What is the InChIKey of 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
The InChIKey is TUJRWCFZQYVVNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25NO3/c1-10(2)5-14(3,8-12(17)18)13(19)16-9-11-6-15(16,4)7-11/h10-11H,5-9H2,1-4H3,(H,17,18).
What are the key properties of 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid?
3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid has a molecular weight of 267.37 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-3-(1-methyl-2-azabicyclo[2.1.1]hexane-2-carbonyl)hexanoic acid is sourced from PubChem (CID 132970624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).