[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate

C16H19NO2 — CID 141433894

IUPAC[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate
SMILESCC1(C)[C@H]2CC=C(OC(=O)c3ccc(N)cc3)[C@@H]1C2
InChIInChI=1S/C16H19NO2/c1-16(2)11-5-8-14(13(16)9-11)19-15(18)10-3-6-12(17)7-4-10/h3-4,6-8,11,13H,5,9,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyPSDBXHBNLDGTTJ-AAEUAGOBSA-N
MW257.33 g/mol
LogP3.38
Rot. Bonds2

About [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate

[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate (PubChem CID 141433894) has the molecular formula C16H19NO2 and a molecular weight of 257.33 g/mol. Its IUPAC name is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate.

Molecular Properties

Compound Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate
PubChem CID141433894
Molecular FormulaC16H19NO2
Molecular Weight257.33 g/mol
Exact Mass257.14
IUPAC Name[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate
SMILESCC1(C)[C@H]2CC=C(OC(=O)c3ccc(N)cc3)[C@@H]1C2
InChIInChI=1S/C16H19NO2/c1-16(2)11-5-8-14(13(16)9-11)19-15(18)10-3-6-12(17)7-4-10/h3-4,6-8,11,13H,5,9,17H2,1-2H3/t11-,13-/m0/s1
InChIKeyPSDBXHBNLDGTTJ-AAEUAGOBSA-N
XLogP3.38
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 53.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate 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 [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate?
The IUPAC name of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate (CID 141433894) is [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate.
What is the SMILES notation for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate?
The canonical SMILES for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate is CC1(C)[C@H]2CC=C(OC(=O)c3ccc(N)cc3)[C@@H]1C2.
What is the InChIKey of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate?
The InChIKey is PSDBXHBNLDGTTJ-AAEUAGOBSA-N. The full InChI is InChI=1S/C16H19NO2/c1-16(2)11-5-8-14(13(16)9-11)19-15(18)10-3-6-12(17)7-4-10/h3-4,6-8,11,13H,5,9,17H2,1-2H3/t11-,13-/m0/s1.
What are the key properties of [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate?
[(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate has a molecular weight of 257.33 g/mol, XLogP of 3.38, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,5S)-6,6-dimethyl-2-bicyclo[3.1.1]hept-2-enyl] 4-aminobenzoate is sourced from PubChem (CID 141433894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).