methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

C12H12Cl2F3NO4 — CID 141073623

IUPACmethyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cl)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C12H11ClF3NO4.ClH/c1-21-10(19)9(17(13)11(20)12(14,15)16)6-7-2-4-8(18)5-3-7;/h2-5,9,18H,6H2,1H3;1H/t9-;/m0./s1
InChIKeyMLJZQAZVRZGQEC-FVGYRXGTSA-N
MW362.13 g/mol
LogP2.44
Rot. Bonds4

About methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride

methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride (PubChem CID 141073623) has the molecular formula C12H12Cl2F3NO4 and a molecular weight of 362.13 g/mol. Its IUPAC name is methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride.

Molecular Properties

Compound Namemethyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
PubChem CID141073623
Molecular FormulaC12H12Cl2F3NO4
Molecular Weight362.13 g/mol
Exact Mass361.01
IUPAC Namemethyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride
SMILESCOC(=O)[C@H](Cc1ccc(O)cc1)N(Cl)C(=O)C(F)(F)F.Cl
InChIInChI=1S/C12H11ClF3NO4.ClH/c1-21-10(19)9(17(13)11(20)12(14,15)16)6-7-2-4-8(18)5-3-7;/h2-5,9,18H,6H2,1H3;1H/t9-;/m0./s1
InChIKeyMLJZQAZVRZGQEC-FVGYRXGTSA-N
XLogP2.44
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.13
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)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

dimethyl 2-[(4-hydroxyphenyl)methyl]propanedioate
CID 54350942
methyl (2S)-3-(4-hydroxyphenyl)-2-[methyl(prop-2-ynyl)amino]propanoate
CID 56601958
methyl 2-[(4-hydroxyphenyl)methyl]-3-oxobutanoate
CID 54108522
2,2,2-trifluoro-N-[1-(4-hydroxyphenyl)propan-2-yl]-N-methylacetamide
CID 10587477
methyl 2-amino-3-(4-hydroxyphenyl)propanoate
CID 144819630
methyl (2S)-2-[1-bromoethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-3-(4-hydroxyphenyl)propanoate
CID 67061078
methyl 2-[pentan-2-yl-(2,2,2-trifluoroacetyl)amino]-3-phenylpropanoate
CID 88975908
methyl 2-[(4-hydroxyphenyl)methyl]butanoate
CID 22988421
(2S)-2-(dichloroamino)-3-(4-hydroxyphenyl)propanoic acid
CID 54511156
4-[(2S)-2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 59873664
methyl (2S)-2-(deuterioamino)-3-(4-hydroxyphenyl)propanoate
CID 162457084
4-[2-(dimethylamino)-3-methoxybut-3-enyl]phenol
CID 22946570

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The IUPAC name of methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride (CID 141073623) is methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride.
What is the SMILES notation for methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The canonical SMILES for methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride is COC(=O)[C@H](Cc1ccc(O)cc1)N(Cl)C(=O)C(F)(F)F.Cl.
What is the InChIKey of methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride?
The InChIKey is MLJZQAZVRZGQEC-FVGYRXGTSA-N. The full InChI is InChI=1S/C12H11ClF3NO4.ClH/c1-21-10(19)9(17(13)11(20)12(14,15)16)6-7-2-4-8(18)5-3-7;/h2-5,9,18H,6H2,1H3;1H/t9-;/m0./s1.
What are the key properties of methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride?
methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride has a molecular weight of 362.13 g/mol, XLogP of 2.44, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[chloro-(2,2,2-trifluoroacetyl)amino]-3-(4-hydroxyphenyl)propanoate;hydrochloride is sourced from PubChem (CID 141073623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).