ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride

C11H13Cl4NO2 — CID 171233538

IUPACethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl
InChIInChI=1S/C11H12Cl3NO2.ClH/c1-2-17-10(16)5-9(15)7-3-6(12)4-8(13)11(7)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1
InChIKeyNIJJTXZBMWWWBQ-FVGYRXGTSA-N
MW333.04 g/mol
LogP4.02
Rot. Bonds4

About ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride

ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride (PubChem CID 171233538) has the molecular formula C11H13Cl4NO2 and a molecular weight of 333.04 g/mol. Its IUPAC name is ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride.

Molecular Properties

Compound Nameethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
PubChem CID171233538
Molecular FormulaC11H13Cl4NO2
Molecular Weight333.04 g/mol
Exact Mass330.97
IUPAC Nameethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride
SMILESCCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl
InChIInChI=1S/C11H12Cl3NO2.ClH/c1-2-17-10(16)5-9(15)7-3-6(12)4-8(13)11(7)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1
InChIKeyNIJJTXZBMWWWBQ-FVGYRXGTSA-N
XLogP4.02
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.04
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate;hydrochloride
CID 171245409
ethyl (3R)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate;hydrochloride
CID 171202939
methyl (3R)-3-amino-3-(3,5-dichloro-2-hydroxyphenyl)propanoate
CID 171245408
ethyl (3S)-3-amino-3-(3-chloro-5-methylphenyl)propanoate
CID 140851212
ethyl (3S)-3-amino-3-(2,3,6-trichlorophenyl)propanoate;hydrochloride
CID 171232414
ethyl (3R)-3-amino-3-(5-bromo-2-chlorophenyl)propanoate;hydrochloride
CID 171204005
ethyl (3S)-3-amino-3-[3-chloro-5-(2-hydroxypropan-2-yl)phenyl]propanoate;hydrochloride
CID 140633514
ethyl 3-amino-3-(4-chlorophenyl)propanoate;hydrochloride
CID 2847356
ethyl (3S)-3-amino-3-(4-chloro-2-fluorophenyl)propanoate
CID 104980074
ethyl (3S)-3-amino-3-[4-chloro-2-(trifluoromethyl)phenyl]propanoate;hydrochloride
CID 171227139
ethyl (3S)-3-amino-3-(6-chloro-1,3-benzodioxol-5-yl)propanoate;hydrochloride
CID 171234805
methyl (3R)-3-amino-3-(5-chloro-2-hydroxy-3-methylphenyl)propanoate;hydrochloride
CID 171251345

Frequently Asked Questions

What is the IUPAC name of ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride?
The IUPAC name of ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride (CID 171233538) is ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride.
What is the SMILES notation for ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride?
The canonical SMILES for ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride is CCOC(=O)C[C@H](N)c1cc(Cl)cc(Cl)c1Cl.Cl.
What is the InChIKey of ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride?
The InChIKey is NIJJTXZBMWWWBQ-FVGYRXGTSA-N. The full InChI is InChI=1S/C11H12Cl3NO2.ClH/c1-2-17-10(16)5-9(15)7-3-6(12)4-8(13)11(7)14;/h3-4,9H,2,5,15H2,1H3;1H/t9-;/m0./s1.
What are the key properties of ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride?
ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride has a molecular weight of 333.04 g/mol, XLogP of 4.02, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (3S)-3-amino-3-(2,3,5-trichlorophenyl)propanoate;hydrochloride is sourced from PubChem (CID 171233538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).