4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid

C23H27NO2 — CID 67389104

IUPAC4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-10-8-16(9-11-19)15-4-6-17(7-5-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20-,21-/m0/s1
InChIKeyJLZOKQXDTKJUCY-KGSNELEXSA-N
MW349.47 g/mol
LogP5.53
Rot. Bonds4

About 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid

4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid (PubChem CID 67389104) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
PubChem CID67389104
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
SMILESC[C@@H]1[C@@H](Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-10-8-16(9-11-19)15-4-6-17(7-5-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20-,21-/m0/s1
InChIKeyJLZOKQXDTKJUCY-KGSNELEXSA-N
XLogP5.53
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.47
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Analyze 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid with MolForge

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Related Compounds

4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
CID 57474912
4-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574406
N-[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 1230918
4-[(3-carboxy-2,4,4-trimethylcyclohexyl)amino]benzoic acid
CID 21163257
3-[5-bromo-6-oxo-4-[[(1S,2R,3R,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]pyridazin-1-yl]benzoic acid
CID 59574768
[(1R,2S,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]urea
CID 130949408
N-[(1R,2R,3R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]thiohydroxylamine
CID 89185776
4-[[(3R,4R)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795311
4-[[(3S,4S)-4-hydroxy-1,1-dioxothiolan-3-yl]amino]benzoic acid
CID 95795312
2-chloro-N-[(1R,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]benzamide
CID 10779957
(1S,2S,3S,5R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 99644516
(1R,2R,3R)-N,2,6,6-tetramethylbicyclo[3.1.1]heptan-3-amine
CID 91355688

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid (CID 67389104) is 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid is C[C@@H]1[C@@H](Nc2ccc(-c3ccc(C(=O)O)cc3)cc2)C[C@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The InChIKey is JLZOKQXDTKJUCY-KGSNELEXSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-10-8-16(9-11-19)15-4-6-17(7-5-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20-,21-/m0/s1.
What are the key properties of 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid has a molecular weight of 349.47 g/mol, XLogP of 5.53, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[(1S,2S,3S,5R)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 67389104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).