(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride

C13H19ClN2O3 — CID 159849973

IUPAC(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C=C[C@@H](N)C1.Cl.O=C1N[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H11NO2.C6H7NO.ClH/c1-10-7(9)5-2-3-6(8)4-5;8-6-4-1-2-5(3-4)7-6;/h2-3,5-6H,4,8H2,1H3;1-2,4-5H,3H2,(H,7,8);1H/t5-,6+;4-,5+;/m00./s1
InChIKeyMTNGABVLOZLUAX-UDCPWCINSA-N
MW286.76 g/mol
LogP0.55
Rot. Bonds1

About (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride

(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride (PubChem CID 159849973) has the molecular formula C13H19ClN2O3 and a molecular weight of 286.76 g/mol. Its IUPAC name is (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride.

Molecular Properties

Compound Name(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
PubChem CID159849973
Molecular FormulaC13H19ClN2O3
Molecular Weight286.76 g/mol
Exact Mass286.11
IUPAC Name(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride
SMILESCOC(=O)[C@H]1C=C[C@@H](N)C1.Cl.O=C1N[C@@H]2C=C[C@H]1C2
InChIInChI=1S/C7H11NO2.C6H7NO.ClH/c1-10-7(9)5-2-3-6(8)4-5;8-6-4-1-2-5(3-4)7-6;/h2-3,5-6H,4,8H2,1H3;1-2,4-5H,3H2,(H,7,8);1H/t5-,6+;4-,5+;/m00./s1
InChIKeyMTNGABVLOZLUAX-UDCPWCINSA-N
XLogP0.55
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.76
LogP ≤ 50.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride 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 (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The IUPAC name of (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride (CID 159849973) is (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride.
What is the SMILES notation for (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The canonical SMILES for (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride is COC(=O)[C@H]1C=C[C@@H](N)C1.Cl.O=C1N[C@@H]2C=C[C@H]1C2.
What is the InChIKey of (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
The InChIKey is MTNGABVLOZLUAX-UDCPWCINSA-N. The full InChI is InChI=1S/C7H11NO2.C6H7NO.ClH/c1-10-7(9)5-2-3-6(8)4-5;8-6-4-1-2-5(3-4)7-6;/h2-3,5-6H,4,8H2,1H3;1-2,4-5H,3H2,(H,7,8);1H/t5-,6+;4-,5+;/m00./s1.
What are the key properties of (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride?
(1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride has a molecular weight of 286.76 g/mol, XLogP of 0.55, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R)-2-azabicyclo[2.2.1]hept-5-en-3-one;methyl (1R,4S)-4-aminocyclopent-2-ene-1-carboxylate;hydrochloride is sourced from PubChem (CID 159849973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).