4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid

C19H17N3O2 — CID 59783849

IUPAC4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid
SMILES[C-]#[N+]c1cccc(N2C[C@H]3C[C@@H]2CN3c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17N3O2/c1-20-14-3-2-4-16(9-14)22-12-17-10-18(22)11-21(17)15-7-5-13(6-8-15)19(23)24/h2-9,17-18H,10-12H2,(H,23,24)/t17-,18-/m1/s1
InChIKeyHZBIRIXDTAPTRF-QZTJIDSGSA-N
MW319.36 g/mol
LogP3.40
Rot. Bonds3

About 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid

4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid (PubChem CID 59783849) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid
PubChem CID59783849
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC Name4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid
SMILES[C-]#[N+]c1cccc(N2C[C@H]3C[C@@H]2CN3c2ccc(C(=O)O)cc2)c1
InChIInChI=1S/C19H17N3O2/c1-20-14-3-2-4-16(9-14)22-12-17-10-18(22)11-21(17)15-7-5-13(6-8-15)19(23)24/h2-9,17-18H,10-12H2,(H,23,24)/t17-,18-/m1/s1
InChIKeyHZBIRIXDTAPTRF-QZTJIDSGSA-N
XLogP3.40
TPSA48.14 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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CID 764599
4-(4-Methylpiperazin-1-yl)benzoic acid
CID 736532
4-(4-Methyl-1-piperidinyl)benzoic acid
CID 654809
4-[((1R,3S,5S)-8-Phenethyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzoic acid
CID 44268582
4-[((1R,3S,5S)-8-Methyl-8-aza-bicyclo[3.2.1]oct-3-yl)-phenyl-amino]-benzoic acid
CID 44268611
4-(Pyrrolidin-1-yl)benzoic acid
CID 2795515
4-(2,5-Dioxo-3-{4-[3-(trifluoromethyl)phenyl]piperazin-1-yl}pyrrolidin-1-yl)benzoic acid
CID 2835892
4-(Methyl((4-methylphenyl)methyl)amino)benzoic acid
CID 28525890
4-{3-[Benzyl(methyl)amino]-2,5-dioxopyrrolidin-1-yl}benzoic acid
CID 2838675
4-(4-Methylpiperazin-1-yl)-2-(2-phenylethylamino)benzoic acid
CID 11602524
2-(Benzylamino)-4-(4-methylpiperazin-1-yl)benzoic acid
CID 11709613
4-[(1-Benzylpiperidin-4-yl)amino]benzoic acid
CID 22120366

Frequently Asked Questions

What is the IUPAC name of 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The IUPAC name of 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid (CID 59783849) is 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid.
What is the SMILES notation for 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The canonical SMILES for 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid is [C-]#[N+]c1cccc(N2C[C@H]3C[C@@H]2CN3c2ccc(C(=O)O)cc2)c1.
What is the InChIKey of 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid?
The InChIKey is HZBIRIXDTAPTRF-QZTJIDSGSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-20-14-3-2-4-16(9-14)22-12-17-10-18(22)11-21(17)15-7-5-13(6-8-15)19(23)24/h2-9,17-18H,10-12H2,(H,23,24)/t17-,18-/m1/s1.
What are the key properties of 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid?
4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid has a molecular weight of 319.36 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R,4R)-5-(3-isocyanophenyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]benzoic acid is sourced from PubChem (CID 59783849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).