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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).