4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid

C16H19NO3 — CID 124701574

IUPAC4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H19NO3/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-13-3-1-2-4-14(13)10-17/h5-8,13-14H,1-4,9-10H2,(H,19,20)/t13-,14-/m1/s1
InChIKeyXZCXDTDVBBUPLU-ZIAGYGMSSA-N
MW273.33 g/mol
LogP2.65
Rot. Bonds2

About 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid

4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid (PubChem CID 124701574) has the molecular formula C16H19NO3 and a molecular weight of 273.33 g/mol. Its IUPAC name is 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid.

Molecular Properties

Compound Name4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
PubChem CID124701574
Molecular FormulaC16H19NO3
Molecular Weight273.33 g/mol
Exact Mass273.14
IUPAC Name4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid
SMILESO=C(O)c1ccc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1
InChIInChI=1S/C16H19NO3/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-13-3-1-2-4-14(13)10-17/h5-8,13-14H,1-4,9-10H2,(H,19,20)/t13-,14-/m1/s1
InChIKeyXZCXDTDVBBUPLU-ZIAGYGMSSA-N
XLogP2.65
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.33
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid with MolForge

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Related Compounds

[(3aR,6aS)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrol-2-yl]-phenylmethanone
CID 15855718
4-(pyrrolidine-1-carbonyl)benzoic acid
CID 10932939
4-(2,3,3a,4,5,6,7,7a-octahydroindole-1-carbonyl)benzoic acid
CID 81360754
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-(4-nitrophenyl)methanone
CID 9295736
1-[4-[(4aR,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carbonyl]phenyl]pyrrolidin-2-one
CID 9296296
4-[(1R,5S)-6,6-dimethyl-3-azabicyclo[3.1.0]hexane-3-carbonyl]benzoic acid
CID 125132624
4-[(2R,6R)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051085
4-[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]benzoic acid
CID 93051084
[(4aS,8aR)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinolin-2-yl]-[1-(4-chlorobenzoyl)piperidin-4-yl]methanone
CID 9296520
4-[(2S)-2-cyclobutylpyrrolidine-1-carbonyl]benzoic acid
CID 124701022
5-[(3aS,6aR)-3,3a,4,5,6,6a-hexahydro-1H-cyclopenta[c]pyrrole-2-carbonyl]furan-2-carboxylic acid
CID 124595190
1,3,3a,4,5,6,7,7a-octahydroisoindol-2-yl-(3-aminophenyl)methanone;hydrochloride
CID 119788128

Frequently Asked Questions

What is the IUPAC name of 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid?
The IUPAC name of 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid (CID 124701574) is 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid.
What is the SMILES notation for 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid?
The canonical SMILES for 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid is O=C(O)c1ccc(C(=O)N2C[C@H]3CCCC[C@@H]3C2)cc1.
What is the InChIKey of 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid?
The InChIKey is XZCXDTDVBBUPLU-ZIAGYGMSSA-N. The full InChI is InChI=1S/C16H19NO3/c18-15(11-5-7-12(8-6-11)16(19)20)17-9-13-3-1-2-4-14(13)10-17/h5-8,13-14H,1-4,9-10H2,(H,19,20)/t13-,14-/m1/s1.
What are the key properties of 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid?
4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid has a molecular weight of 273.33 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3aS,7aS)-1,3,3a,4,5,6,7,7a-octahydroisoindole-2-carbonyl]benzoic acid is sourced from PubChem (CID 124701574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).