methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride

C9H14Cl2N2O2 — CID 42614494

IUPACmethyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride
SMILESCOC(=O)CC(N)c1ccccn1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-13-9(12)6-7(10)8-4-2-3-5-11-8;;/h2-5,7H,6,10H2,1H3;2*1H
InChIKeyJMILGFYNSSLFRJ-UHFFFAOYSA-N
MW253.13 g/mol
LogP1.49
Rot. Bonds3

About methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride

methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride (PubChem CID 42614494) has the molecular formula C9H14Cl2N2O2 and a molecular weight of 253.13 g/mol. Its IUPAC name is methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride
PubChem CID42614494
Molecular FormulaC9H14Cl2N2O2
Molecular Weight253.13 g/mol
Exact Mass252.04
IUPAC Namemethyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride
SMILESCOC(=O)CC(N)c1ccccn1.Cl.Cl
InChIInChI=1S/C9H12N2O2.2ClH/c1-13-9(12)6-7(10)8-4-2-3-5-11-8;;/h2-5,7H,6,10H2,1H3;2*1H
InChIKeyJMILGFYNSSLFRJ-UHFFFAOYSA-N
XLogP1.49
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.13
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride?
The IUPAC name of methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride (CID 42614494) is methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride.
What is the SMILES notation for methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride?
The canonical SMILES for methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride is COC(=O)CC(N)c1ccccn1.Cl.Cl.
What is the InChIKey of methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride?
The InChIKey is JMILGFYNSSLFRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O2.2ClH/c1-13-9(12)6-7(10)8-4-2-3-5-11-8;;/h2-5,7H,6,10H2,1H3;2*1H.
What are the key properties of methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride?
methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride has a molecular weight of 253.13 g/mol, XLogP of 1.49, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-pyridin-2-ylpropanoate;dihydrochloride is sourced from PubChem (CID 42614494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).