methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride

C9H13Cl3N2O2 — CID 170920851

IUPACmethyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride
SMILESCOC(=O)CC(N)c1ccnc(Cl)c1.Cl.Cl
InChIInChI=1S/C9H11ClN2O2.2ClH/c1-14-9(13)5-7(11)6-2-3-12-8(10)4-6;;/h2-4,7H,5,11H2,1H3;2*1H
InChIKeyJGZLBAMMAHQXKN-UHFFFAOYSA-N
MW287.57 g/mol
LogP2.14
Rot. Bonds3

About methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride

methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride (PubChem CID 170920851) has the molecular formula C9H13Cl3N2O2 and a molecular weight of 287.57 g/mol. Its IUPAC name is methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride.

Molecular Properties

Compound Namemethyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride
PubChem CID170920851
Molecular FormulaC9H13Cl3N2O2
Molecular Weight287.57 g/mol
Exact Mass286.00
IUPAC Namemethyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride
SMILESCOC(=O)CC(N)c1ccnc(Cl)c1.Cl.Cl
InChIInChI=1S/C9H11ClN2O2.2ClH/c1-14-9(13)5-7(11)6-2-3-12-8(10)4-6;;/h2-4,7H,5,11H2,1H3;2*1H
InChIKeyJGZLBAMMAHQXKN-UHFFFAOYSA-N
XLogP2.14
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.57
LogP ≤ 52.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

methyl 3-amino-3-(3,4-dichlorophenyl)propanoate;hydrochloride
CID 44630877
methyl 3-amino-3-(4-propan-2-ylphenyl)propanoate;hydrochloride
CID 137346948
methyl 3-amino-3-(3-bromo-4-chlorophenyl)propanoate
CID 115563535
methyl (3R)-3-amino-3-(3-chloro-4-fluorophenyl)propanoate
CID 79021226
methyl (3S)-3-amino-3-(4-chloro-3-fluorophenyl)propanoate
CID 78974753
methyl (3S)-3-amino-3-(3,4-difluorophenyl)propanoate;hydrochloride
CID 171243036
methyl (3R)-3-amino-3-[3-chloro-4-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171251443
methyl 3-amino-3-(4-methoxy-3-methylphenyl)propanoate
CID 62132611
methyl (3R)-3-amino-3-(3-ethoxyphenyl)propanoate;hydrochloride
CID 171248203
methyl (3R)-3-amino-3-(3,4-difluorophenyl)propanoate
CID 29059566
methyl (3R)-3-amino-3-thiophen-3-ylpropanoate;hydrochloride
CID 171249952
bis(methyl (3S)-3-amino-3-(3,4-dimethoxyphenyl)propanoate);bis(methyl (3R)-3-amino-3-(3,4-dimethoxyphenyl)propanoate)
CID 157337826

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride?
The IUPAC name of methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride (CID 170920851) is methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride.
What is the SMILES notation for methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride?
The canonical SMILES for methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride is COC(=O)CC(N)c1ccnc(Cl)c1.Cl.Cl.
What is the InChIKey of methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride?
The InChIKey is JGZLBAMMAHQXKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11ClN2O2.2ClH/c1-14-9(13)5-7(11)6-2-3-12-8(10)4-6;;/h2-4,7H,5,11H2,1H3;2*1H.
What are the key properties of methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride?
methyl 3-amino-3-(2-chloro-4-pyridinyl)propanoate;dihydrochloride has a molecular weight of 287.57 g/mol, XLogP of 2.14, 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-(2-chloro-4-pyridinyl)propanoate;dihydrochloride is sourced from PubChem (CID 170920851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).