methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride

C10H16ClNO2 — CID 19848693

IUPACmethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride
SMILESCOC(=O)C1=CC2CCCN(C1)C2.Cl
InChIInChI=1S/C10H15NO2.ClH/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9;/h5,8H,2-4,6-7H2,1H3;1H
InChIKeyDTXNGQXQRJLKKC-UHFFFAOYSA-N
MW217.70 g/mol
LogP1.23
Rot. Bonds1

About methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride

methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride (PubChem CID 19848693) has the molecular formula C10H16ClNO2 and a molecular weight of 217.70 g/mol. Its IUPAC name is methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride.

Molecular Properties

Compound Namemethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride
PubChem CID19848693
Molecular FormulaC10H16ClNO2
Molecular Weight217.70 g/mol
Exact Mass217.09
IUPAC Namemethyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride
SMILESCOC(=O)C1=CC2CCCN(C1)C2.Cl
InChIInChI=1S/C10H15NO2.ClH/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9;/h5,8H,2-4,6-7H2,1H3;1H
InChIKeyDTXNGQXQRJLKKC-UHFFFAOYSA-N
XLogP1.23
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.70
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze methyl 1-azabicyclo[3.3.1]non-3-ene-3-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 methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride?
The IUPAC name of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride (CID 19848693) is methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride.
What is the SMILES notation for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride?
The canonical SMILES for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride is COC(=O)C1=CC2CCCN(C1)C2.Cl.
What is the InChIKey of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride?
The InChIKey is DTXNGQXQRJLKKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15NO2.ClH/c1-13-10(12)9-5-8-3-2-4-11(6-8)7-9;/h5,8H,2-4,6-7H2,1H3;1H.
What are the key properties of methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride?
methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride has a molecular weight of 217.70 g/mol, XLogP of 1.23, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-azabicyclo[3.3.1]non-3-ene-3-carboxylate;hydrochloride is sourced from PubChem (CID 19848693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).