4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid

C15H17NO3 — CID 125132624

IUPAC4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
SMILESCC1(C)[C@@H]2CN(C(=O)c3ccc(C(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C15H17NO3/c1-15(2)11-7-16(8-12(11)15)13(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12H,7-8H2,1-2H3,(H,18,19)/t11-,12+
InChIKeyLKFHPHVQFLVLCO-TXEJJXNPSA-N
MW259.31 g/mol
LogP2.11
Rot. Bonds2

About 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid

4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid (PubChem CID 125132624) has the molecular formula C15H17NO3 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
PubChem CID125132624
Molecular FormulaC15H17NO3
Molecular Weight259.31 g/mol
Exact Mass259.12
IUPAC Name4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
SMILESCC1(C)[C@@H]2CN(C(=O)c3ccc(C(=O)O)cc3)C[C@@H]21
InChIInChI=1S/C15H17NO3/c1-15(2)11-7-16(8-12(11)15)13(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12H,7-8H2,1-2H3,(H,18,19)/t11-,12+
InChIKeyLKFHPHVQFLVLCO-TXEJJXNPSA-N
XLogP2.11
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

5-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)thiophene-2-carboxylic acid
CID 119186671
1-[4-(6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl)phenyl]-5-methylpyrazole-4-carboxylic acid
CID 119186667
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
CID 124701574
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-[3-(diethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175319
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]benzoic acid
CID 63175136
4-(4-methylpiperazine-1-carbonyl)benzoic acid;hydrochloride
CID 142705499
4-(3-propylpyrrolidine-1-carbonyl)benzoic acid
CID 112700698
[4-(2,6-dimethylmorpholine-4-carbonyl)phenyl]-(2,6-dimethylmorpholin-4-yl)methanone
CID 618918
4-(4-oxopiperidine-1-carbonyl)benzoic acid
CID 2757374

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid?
The IUPAC name of 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid (CID 125132624) is 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid?
The canonical SMILES for 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid is CC1(C)[C@@H]2CN(C(=O)c3ccc(C(=O)O)cc3)C[C@@H]21.
What is the InChIKey of 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid?
The InChIKey is LKFHPHVQFLVLCO-TXEJJXNPSA-N. The full InChI is InChI=1S/C15H17NO3/c1-15(2)11-7-16(8-12(11)15)13(17)9-3-5-10(6-4-9)14(18)19/h3-6,11-12H,7-8H2,1-2H3,(H,18,19)/t11-,12+.
What are the key properties of 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid?
4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid has a molecular weight of 259.31 g/mol, XLogP of 2.11, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid is sourced from PubChem (CID 125132624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).