ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride

C10H12Cl4N2O2 — CID 171204952

IUPACethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1c(Cl)cnc(Cl)c1Cl.Cl
InChIInChI=1S/C10H11Cl3N2O2.ClH/c1-2-17-7(16)3-6(14)8-5(11)4-15-10(13)9(8)12;/h4,6H,2-3,14H2,1H3;1H/t6-;/m1./s1
InChIKeyJOMWCPVJTGTMLW-FYZOBXCZSA-N
MW334.03 g/mol
LogP3.42
Rot. Bonds4

About ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride

ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride (PubChem CID 171204952) has the molecular formula C10H12Cl4N2O2 and a molecular weight of 334.03 g/mol. Its IUPAC name is ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride
PubChem CID171204952
Molecular FormulaC10H12Cl4N2O2
Molecular Weight334.03 g/mol
Exact Mass331.97
IUPAC Nameethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@@H](N)c1c(Cl)cnc(Cl)c1Cl.Cl
InChIInChI=1S/C10H11Cl3N2O2.ClH/c1-2-17-7(16)3-6(14)8-5(11)4-15-10(13)9(8)12;/h4,6H,2-3,14H2,1H3;1H/t6-;/m1./s1
InChIKeyJOMWCPVJTGTMLW-FYZOBXCZSA-N
XLogP3.42
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.03
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl (3R)-3-amino-2-fluoro-3-(2,3,5-trichloro-4-pyridinyl)propanoate
CID 171241328
ethyl (3S)-3-amino-3-(3,6-dichloro-2-fluorophenyl)propanoate;hydrochloride
CID 171235294
ethyl (3S)-3-amino-3-(6-chloro-3-pyridinyl)propanoate
CID 171218331
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
CID 171233538
ethyl (3S)-3-amino-3-(3-chloro-2,6-difluorophenyl)propanoate;hydrochloride
CID 171228607
ethyl (3S)-3-amino-3-(2-chloro-3-pyridinyl)propanoate
CID 171218538
(1R)-4,4,4-trifluoro-1-(2,3,5-trichloro-4-pyridinyl)butan-1-amine;hydrochloride
CID 171204932
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(2,6-dichloro-3-pyridinyl)propanoate
CID 171223154
ethyl 5-amino-3-methyl-5-(2,3,4,6-tetrachlorophenyl)pentanoate
CID 105349620
(1S)-2-cyclopropyl-1-(2,3,5-trichloro-4-pyridinyl)ethanamine
CID 131486817

Frequently Asked Questions

What is the IUPAC name of ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride (CID 171204952) is ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride is CCOC(=O)C[C@@H](N)c1c(Cl)cnc(Cl)c1Cl.Cl.
What is the InChIKey of ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride?
The InChIKey is JOMWCPVJTGTMLW-FYZOBXCZSA-N. The full InChI is InChI=1S/C10H11Cl3N2O2.ClH/c1-2-17-7(16)3-6(14)8-5(11)4-15-10(13)9(8)12;/h4,6H,2-3,14H2,1H3;1H/t6-;/m1./s1.
What are the key properties of ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride?
ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride has a molecular weight of 334.03 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3R)-3-amino-3-(2,3,5-trichloro-4-pyridinyl)propanoate;hydrochloride is sourced from PubChem (CID 171204952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).