3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid

C16H18BrNO3 — CID 107812584

IUPAC3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
SMILESO=C(CC1CC2CCC1C2)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C16H18BrNO3/c17-13-4-3-11(16(20)21)7-14(13)18-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyUUHDGFUIKKBAQV-UHFFFAOYSA-N
MW352.23 g/mol
LogP3.91
Rot. Bonds4

About 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid

3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid (PubChem CID 107812584) has the molecular formula C16H18BrNO3 and a molecular weight of 352.23 g/mol. Its IUPAC name is 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid.

Molecular Properties

Compound Name3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
PubChem CID107812584
Molecular FormulaC16H18BrNO3
Molecular Weight352.23 g/mol
Exact Mass351.05
IUPAC Name3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid
SMILESO=C(CC1CC2CCC1C2)Nc1cc(C(=O)O)ccc1Br
InChIInChI=1S/C16H18BrNO3/c17-13-4-3-11(16(20)21)7-14(13)18-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19)(H,20,21)
InChIKeyUUHDGFUIKKBAQV-UHFFFAOYSA-N
XLogP3.91
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.23
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

4-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-3-hydroxybenzoic acid
CID 60825331
3-(bicyclo[2.2.1]heptane-2-carbonylamino)-4-bromobenzoic acid
CID 107812376
2-(2-bicyclo[2.2.1]heptanyl)-N-(2-bromo-4-carbamothioylphenyl)acetamide
CID 107789958
2-[(1R,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 11918994
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-[4-bromo-3-(trifluoromethyl)phenyl]acetamide
CID 18556912
2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-5-chlorobenzoic acid
CID 43078867
5-amino-2-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]benzoic acid
CID 63115747
2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]-N-(5-chloro-2-fluorophenyl)acetamide
CID 18557378
2-(2-bicyclo[2.2.1]heptanyl)-N-(5-bromo-2-chloro-3-pyridinyl)acetamide
CID 102979480
2-[(1R,2R,4S)-2-bicyclo[2.2.1]heptanyl]-N-(2-methylphenyl)acetamide
CID 11923124
2-[(1R,2R,4R)-2-bicyclo[2.2.1]heptanyl]-N-(2-iodophenyl)acetamide
CID 18556276
2-(2-bicyclo[2.2.1]heptanyl)-1-[4-bromo-3-(trifluoromethyl)phenyl]ethanone
CID 115784998

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid?
The IUPAC name of 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid (CID 107812584) is 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid.
What is the SMILES notation for 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid?
The canonical SMILES for 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid is O=C(CC1CC2CCC1C2)Nc1cc(C(=O)O)ccc1Br.
What is the InChIKey of 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid?
The InChIKey is UUHDGFUIKKBAQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrNO3/c17-13-4-3-11(16(20)21)7-14(13)18-15(19)8-12-6-9-1-2-10(12)5-9/h3-4,7,9-10,12H,1-2,5-6,8H2,(H,18,19)(H,20,21).
What are the key properties of 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid?
3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid has a molecular weight of 352.23 g/mol, XLogP of 3.91, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-bicyclo[2.2.1]heptanyl)acetyl]amino]-4-bromobenzoic acid is sourced from PubChem (CID 107812584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).