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

C23H27NO2 — CID 57474912

IUPAC4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
SMILESC[C@H]1[C@@H](Nc2cccc(-c3ccc(C(=O)O)cc3)c2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-6-4-5-17(11-19)15-7-9-16(10-8-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20+,21+/m1/s1
InChIKeyUFQZBXZBPOLNFH-SFJXLCSZSA-N
MW349.47 g/mol
LogP5.53
Rot. Bonds4

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

4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid (PubChem CID 57474912) has the molecular formula C23H27NO2 and a molecular weight of 349.47 g/mol. Its IUPAC name is 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
PubChem CID57474912
Molecular FormulaC23H27NO2
Molecular Weight349.47 g/mol
Exact Mass349.20
IUPAC Name4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid
SMILESC[C@H]1[C@@H](Nc2cccc(-c3ccc(C(=O)O)cc3)c2)C[C@@H]2C[C@@H]1C2(C)C
InChIInChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-6-4-5-17(11-19)15-7-9-16(10-8-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20+,21+/m1/s1
InChIKeyUFQZBXZBPOLNFH-SFJXLCSZSA-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

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The IUPAC name of 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid (CID 57474912) is 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid.
What is the SMILES notation for 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The canonical SMILES for 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid is C[C@H]1[C@@H](Nc2cccc(-c3ccc(C(=O)O)cc3)c2)C[C@@H]2C[C@@H]1C2(C)C.
What is the InChIKey of 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
The InChIKey is UFQZBXZBPOLNFH-SFJXLCSZSA-N. The full InChI is InChI=1S/C23H27NO2/c1-14-20-12-18(23(20,2)3)13-21(14)24-19-6-4-5-17(11-19)15-7-9-16(10-8-15)22(25)26/h4-11,14,18,20-21,24H,12-13H2,1-3H3,(H,25,26)/t14-,18+,20+,21+/m1/s1.
What are the key properties of 4-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid?
4-[3-[[(1S,2R,3S,5S)-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-[3-[[(1S,2R,3S,5S)-2,6,6-trimethyl-3-bicyclo[3.1.1]heptanyl]amino]phenyl]benzoic acid is sourced from PubChem (CID 57474912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).